1-[(2-chlorophenyl)methyl]-3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 391460
• 分子式: C25H27ClN4OS
• 平均质量: 467.02608
• 单一同位素质量: 466.15941018
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNCCn1nc(cc1C)C)Cc1c(Cl)cccc1
• Canonical SMILES: CSc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CNCCn1nc(cc1C)C
• InChI: InChI=1S/C25H27ClN4OS/c1-17-12-18(2)30(28-17)11-10-27-15-21-13-19-8-9-22(32-3)14-24(19)29(25(21)31)16-20-6-4-5-7-23(20)26/h4-9,12-14,27H,10-11,15-16H2,1-3H3
• InChIKey: NEEPCTGFNYEDGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-3-({[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-one
• 别名: 1-(2-chlorobenzyl)-3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-7-(methylthio)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7289689
• LogD (pH = 7.4): 3.4432375
• Log P: 4.418934
• 摩尔折射率: 145.8689 cm^3
• 极化性: 51.229424 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -6.3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 7