3-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 686050
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(Cc1cc(O)ccc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1cccc(c1)O)C
• InChI: InChI=1S/C19H20N2O3/c1-21(11-13-4-3-5-16(22)8-13)12-15-9-14-10-17(24-2)6-7-18(14)20-19(15)23/h3-10,22H,11-12H2,1-2H3,(H,20,23)
• InChIKey: MCQDXUTWQQSIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(3-hydroxyphenyl)methyl](methyl)amino}methyl)-6-methoxy-1H-quinolin-2-one
• 别名: 3-{[(3-hydroxybenzyl)(methyl)amino]methyl}-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.431494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39334896
• LogD (pH = 7.4): 2.1220562
• Log P: 2.5136783
• 摩尔折射率: 96.1945 cm^3
• 极化性: 35.91348 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.33
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5