3-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 719349
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(Cc1cc(O)ccc1)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1cccc(c1)O)C
• InChI: InChI=1S/C19H20N2O2S/c1-21(11-13-4-3-5-16(22)8-13)12-15-9-14-6-7-17(24-2)10-18(14)20-19(15)23/h3-10,22H,11-12H2,1-2H3,(H,20,23)
• InChIKey: ITYLPGCEQCQZPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)-7-(methylsulfanyl)-1H-quinolin-2-one
• 别名: 3-{[(3-hydroxybenzyl)(methyl)amino]methyl}-7-(methylthio)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.432138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1612757
• LogD (pH = 7.4): 2.8939462
• Log P: 3.2982304
• 摩尔折射率: 102.4902 cm^3
• 极化性: 38.287247 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.89
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5