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ChemDiv1_006315,ZINC00879522,BAS 02052585,EU-0040649,A2495/0106103, 2-

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摘 要:ChemDiv1_006315,ZINC00879522,BAS 02052585,EU-0040649,A2495/0106103, 2-[(3-cyano-6,7,8,,9-tetrahydro-5H-cyclohepta[e]pyridin-2-yl)sulfanyl]-N-(2-methoxyphenyl),acetamide,Canonical SMILES: COC1=CC=CC=C1NC(=O)CSC2=NC3=C(CCCCC3)C=C2C#N,InChI: InChI=1/C20
[Synonyms]
ChemDiv1_006315
ZINC00879522
BAS 02052585
EU-0040649
A2495/0106103

[Structure]
ChemDiv1_006315,ZINC00879522,BAS 02052585,EU-0040649,A2495/0106103, 2-

[ Properties Computed from Structure]
Molecular Weight367.46464 [g/mol]
Molecular FormulaC20H21N3O2S
XLogP3.2
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass367.135448
MonoIsotopic Mass367.135448
Topological Polar Surface Area75
Heavy Atom Count26
Formal Charge0
Complexity520
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-6,7,8,
9-tetrahydro-5H-cyclohepta[e]pyridin-2-yl)sulfanyl]-N-(2-methoxyphenyl)
acetamide
Canonical SMILES: COC1=CC=CC=C1NC(=O)CSC2=NC3=C(CCCCC3)C=C2C#N
InChI: InChI=1/C20H21N3O2S/c1-25-18-10-6-5-9-17(18)22-19(24)13-26-20-15(12-21)
11-14-7-3-2-4-8-16(14)23-20/h5-6,9-11H,2-4,7-8,13H2,1H3,(H,22,24)/f/h22H

 
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