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Oprea1_776130,ASN 03367548, 3-cyclohexyl-1-[(6,,7-dimethyl-2-oxo-1H-qu

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摘 要:Oprea1_776130,ASN 03367548, 3-cyclohexyl-1-[(6,,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea,Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCO)C(=O)NC3CCCCC3)C,InChI: InChI=1/C21H29N3O3/c1-14-10-16-12-17(20(26)23-19(16)11-15(14
[Synonyms]
Oprea1_776130
ASN 03367548

[Structure]
Oprea1_776130,ASN 03367548, 3-cyclohexyl-1-[(6,,7-dimethyl-2-oxo-1H-qu

[ Properties Computed from Structure]
Molecular Weight371.47326 [g/mol]
Molecular FormulaC21H29N3O3
XLogP2.3
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count4
Exact Mass371.220892
MonoIsotopic Mass371.220892
Topological Polar Surface Area81.7
Heavy Atom Count27
Formal Charge0
Complexity571
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-cyclohexyl-1-[(6,
7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCO)C(=O)NC3CCCCC3)C
InChI: InChI=1/C21H29N3O3/c1-14-10-16-12-17(20(26)23-19(16)11-15(14)2)13-24(8-
9-25)21(27)22-18-6-4-3-5-7-18/h10-12,18,25H,3-9,13H2,1-2H3,(H,22,27)(H,
23,26)/f/h22-23H

 
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