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ZINC00790177,BAS 05100741, N-cyclohexyl-N-[(8-methyl-2-oxo-1H-quinolin

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摘 要:ZINC00790177,BAS 05100741, N-cyclohexyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiophene-2-,carboxamide,Canonical SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(C3CCCCC3)C(=O)C4=CC=CS4,InChI: InChI=1/C22H24N2O2S/c1-15-7-5-8-16-13-17(21(25)23-20(15)16)14-24(
[Synonyms]
ZINC00790177
BAS 05100741

[Structure]
ZINC00790177,BAS 05100741, N-cyclohexyl-N-[(8-methyl-2-oxo-1H-quinolin

[ Properties Computed from Structure]
Molecular Weight380.50316 [g/mol]
Molecular FormulaC22H24N2O2S
XLogP3.5
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count4
Tautomer Count2
Exact Mass380.155849
MonoIsotopic Mass380.155849
Topological Polar Surface Area49.4
Heavy Atom Count27
Formal Charge0
Complexity599
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: N-cyclohexyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiophene-2-
carboxamide
Canonical SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(C3CCCCC3)C(=O)C4=CC=CS4
InChI: InChI=1/C22H24N2O2S/c1-15-7-5-8-16-13-17(21(25)23-20(15)16)14-24(18-9-3-
2-4-10-18)22(26)19-11-6-12-27-19/h5-8,11-13,18H,2-4,9-10,14H2,1H3,(H,23,
25)/f/h23H

 
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