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ZINC03347333,,, :Molecular Weight344.4064 [g/mol]Molecular FormulaC2

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摘 要:ZINC03347333,,, :Molecular Weight344.4064 [g/mol]Molecular FormulaC22H20N2O2XLogP3.8H-Bond Donor2H-Bond Acceptor3Rotatable Bond Count5Tautomer Count2Exact Mass344.152478MonoIsotopic Mass344.152478Topological Polar Surface Area58Heavy Atom Count26Fo
[Synonyms]
ZINC03347333


Properties Computed from Structure:Molecular Weight344.4064 [g/mol]Molecular FormulaC22H20N2O2XLogP3.8H-Bond Donor2H-Bond Acceptor3Rotatable Bond Count5Tautomer Count2Exact Mass344.152478MonoIsotopic Mass344.152478Topological Polar Surface Area58Heavy Atom Count26Formal Charge0Complexity477Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-5-methylfuran-2-carboxamide
Canonical SMILES: CC1=CC=C(O1)C(=O)NCC(C2=CC=CC=C2)C3=CNC4=CC=CC=C43
Isomeric SMILES: CC1=CC=C(O1)C(=O)NC[C@H](C2=CC=CC=C2)C3=CNC4=CC=CC=C43
InChI: InChI=1/C22H20N2O2/c1-15-11-12-21(26-15)22(25)24-13-18(16-7-3-2-4-8-16)
19-14-23-20-10-6-5-9-17(19)20/h2-12,14,18,23H,13H2,1H3,(H,24,
25)/t18-/m1/s1/f/h24H


Compound Info:CID: 2464110  Create Date: 2005-07-16
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 583 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30684694 - External ID: 1839467
   ZINC ( 1 )
SID: 2876165 - External ID: ZINC03347333

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2876165 - External ID: ZINC03347333

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2464110Molecular Weight344.4064 [g/mol]Molecular FormulaC22H20N2O2XLogP3.8H-Bond Donor2H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC03347333,,,   :Molecular Weight344.4064 [g/mol]Molecular FormulaC2

[ Properties Computed from Structure]
Molecular Weight344.4064 [g/mol]
Molecular FormulaC22H20N2O2
XLogP3.8
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count2
Exact Mass344.152478
MonoIsotopic Mass344.152478
Topological Polar Surface Area58
Heavy Atom Count26
Formal Charge0
Complexity477
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-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-5-methylfuran-2-carboxamide
Canonical SMILES: CC1=CC=C(O1)C(=O)NCC(C2=CC=CC=C2)C3=CNC4=CC=CC=C43
Isomeric SMILES: CC1=CC=C(O1)C(=O)NC[C@H](C2=CC=CC=C2)C3=CNC4=CC=CC=C43
InChI: InChI=1/C22H20N2O2/c1-15-11-12-21(26-15)22(25)24-13-18(16-7-3-2-4-8-16)
19-14-23-20-10-6-5-9-17(19)20/h2-12,14,18,23H,13H2,1H3,(H,24,
25)/t18-/m1/s1/f/h24H

 
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