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3-(2,,5-dimethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1

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摘 要: 3-(2,,5-dimethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-,oxolan-2-yl]methyl]thiourea,Canonical SMILES: CC1=CC(=C(C=C1)C)NC(=S)N(CC2CCCO2)CC3=CC4=C(C(=CC=C4)C)NC3=O,Isomeric SMILES: CC1=CC(=C(C=C1)C)NC(=S)N(C[C@H]2CCCO2)CC3=CC4=C
[Synonyms]

[Structure]
 3-(2,,5-dimethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1

[ Properties Computed from Structure]
Molecular Weight435.58166 [g/mol]
Molecular FormulaC25H29N3O2S
XLogP3.4
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count5
Tautomer Count4
Exact Mass435.198048
MonoIsotopic Mass435.198048
Topological Polar Surface Area53.6
Heavy Atom Count31
Formal Charge0
Complexity696
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: 3-(2,
5-dimethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-
oxolan-2-yl]methyl]thiourea
Canonical SMILES: CC1=CC(=C(C=C1)C)NC(=S)N(CC2CCCO2)CC3=CC4=C(C(=CC=C4)C)NC3=O
Isomeric SMILES: CC1=CC(=C(C=C1)C)NC(=S)N(C[C@H]2CCCO2)CC3=CC4=C(C(=CC=C4)C)NC3=O
InChI: InChI=1/C25H29N3O2S/c1-16-9-10-17(2)22(12-16)26-25(31)28(15-21-8-5-11-
30-21)14-20-13-19-7-4-6-18(3)23(19)27-24(20)29/h4,6-7,9-10,12-13,21H,5,
8,11,14-15H2,1-3H3,(H,26,31)(H,27,29)/t21-/m1/s1/f/h26-27H

 
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