3-{[(2-hydroxyethyl)(methyl)amino]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 475441
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN(CCO)C
• Canonical SMILES: OCCN(Cc1cc2cc(OC)c(cc2[nH]c1=O)OC)C
• InChI: InChI=1S/C15H20N2O4/c1-17(4-5-18)9-11-6-10-7-13(20-2)14(21-3)8-12(10)16-15(11)19/h6-8,18H,4-5,9H2,1-3H3,(H,16,19)
• InChIKey: KWTCJWSWNCLHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-6,7-dimethoxy-1H-quinolin-2-one
• 别名: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-6,7-dimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.646335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2845795
• LogD (pH = 7.4): -0.5118644
• Log P: 0.41522366
• 摩尔折射率: 82.3565 cm^3
• 极化性: 30.715181 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.48
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 6