3-{[(2-hydroxyethyl)(methyl)amino]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 575443
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN(CCO)C
• Canonical SMILES: OCCN(Cc1cc2c([nH]c1=O)cc(c(c2OC)OC)OC)C
• InChI: InChI=1S/C16H22N2O5/c1-18(5-6-19)9-10-7-11-12(17-16(10)20)8-13(21-2)15(23-4)14(11)22-3/h7-8,19H,5-6,9H2,1-4H3,(H,17,20)
• InChIKey: OVKRLOYRUSCUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-5,6,7-trimethoxy-1H-quinolin-2-one
• 别名: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-5,6,7-trimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.364264
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.397209
• LogD (pH = 7.4): -0.6231797
• Log P: 0.2575524
• 摩尔折射率: 88.8197 cm^3
• 极化性: 33.256397 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.82
• 极化表面积: 84.02 Å^2
• 可自由旋转的化学键: 7