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ChemDiv1_006271,Oprea1_074465,Oprea1_213946,ZINC00879519,BAS 02052583,

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摘 要:ChemDiv1_006271,Oprea1_074465,Oprea1_213946,ZINC00879519,BAS 02052583, 2-[(3-cyano-5,6,7,,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide,Canonical SMILES: COC1=CC=CC=C1NC(=O)CSC2=NC3=C(CCCC3)C=C2C#N,InChI: InChI=1/C19H19N3O2S/c1-24-
[Synonyms]
ChemDiv1_006271
Oprea1_074465
Oprea1_213946
ZINC00879519
BAS 02052583

[Structure]
ChemDiv1_006271,Oprea1_074465,Oprea1_213946,ZINC00879519,BAS 02052583,

[ Properties Computed from Structure]
Molecular Weight353.43806 [g/mol]
Molecular FormulaC19H19N3O2S
XLogP2.6
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass353.119798
MonoIsotopic Mass353.119798
Topological Polar Surface Area75
Heavy Atom Count25
Formal Charge0
Complexity506
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: 2-[(3-cyano-5,6,7,
8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
Canonical SMILES: COC1=CC=CC=C1NC(=O)CSC2=NC3=C(CCCC3)C=C2C#N
InChI: InChI=1/C19H19N3O2S/c1-24-17-9-5-4-8-16(17)21-18(23)12-25-19-14(11-20)
10-13-6-2-3-7-15(13)22-19/h4-5,8-10H,2-3,6-7,12H2,1H3,(H,21,23)/f/h21H

 
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