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ZINC02660530,,, :Molecular Weight386.50774 [g/mol]Molecular FormulaC

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摘 要:ZINC02660530,,, :Molecular Weight386.50774 [g/mol]Molecular FormulaC21H26N2O3SXLogP2.9H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count7Tautomer Count4Exact Mass386.166413MonoIsotopic Mass386.166413Topological Polar Surface Area60.3Heavy Atom Count
[Synonyms]
ZINC02660530


Properties Computed from Structure:Molecular Weight386.50774 [g/mol]Molecular FormulaC21H26N2O3SXLogP2.9H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count7Tautomer Count4Exact Mass386.166413MonoIsotopic Mass386.166413Topological Polar Surface Area60.3Heavy Atom Count27Formal Charge0Complexity522Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-[4-[2-[2,
5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]
sulfanylphenyl]acetamide
Canonical SMILES: CC1=CC(=C(N1CC2CCCO2)C)C(=O)CSC3=CC=C(C=C3)NC(=O)C
Isomeric SMILES: CC1=CC(=C(N1C[C@H]2CCCO2)C)C(=O)CSC3=CC=C(C=C3)NC(=O)C
InChI: InChI=1/C21H26N2O3S/c1-14-11-20(15(2)23(14)12-18-5-4-10-26-18)21(25)13-
27-19-8-6-17(7-9-19)22-16(3)24/h6-9,11,18H,4-5,10,12-13H2,1-3H3,(H,22,
24)/t18-/m1/s1/f/h22H


Compound Info:CID: 2124386  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 16 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 37087741 - External ID: 1592305
   ZINC ( 1 )
SID: 2528031 - External ID: ZINC02660530

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2528031 - External ID: ZINC02660530

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2124386Molecular Weight386.50774 [g/mol]Molecular FormulaC21H26N2O3SXLogP2.9H-Bond Donor1H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
ZINC02660530,,,   :Molecular Weight386.50774 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight386.50774 [g/mol]
Molecular FormulaC21H26N2O3S
XLogP2.9
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count4
Exact Mass386.166413
MonoIsotopic Mass386.166413
Topological Polar Surface Area60.3
Heavy Atom Count27
Formal Charge0
Complexity522
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[4-[2-[2,
5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]
sulfanylphenyl]acetamide
Canonical SMILES: CC1=CC(=C(N1CC2CCCO2)C)C(=O)CSC3=CC=C(C=C3)NC(=O)C
Isomeric SMILES: CC1=CC(=C(N1C[C@H]2CCCO2)C)C(=O)CSC3=CC=C(C=C3)NC(=O)C
InChI: InChI=1/C21H26N2O3S/c1-14-11-20(15(2)23(14)12-18-5-4-10-26-18)21(25)13-
27-19-8-6-17(7-9-19)22-16(3)24/h6-9,11,18H,4-5,10,12-13H2,1-3H3,(H,22,
24)/t18-/m1/s1/f/h22H

 
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