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

• ChemBase编号: 826479
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN(CC(O)CO)C
• Canonical SMILES: CN(CC(CO)O)Cc1cc2cc(OC)c(cc2[nH]c1=O)OC
• InChI: InChI=1S/C16H22N2O5/c1-18(8-12(20)9-19)7-11-4-10-5-14(22-2)15(23-3)6-13(10)17-16(11)21/h4-6,12,19-20H,7-9H2,1-3H3,(H,17,21)
• InChIKey: IMSXEZGKZVYAPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.489727
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7300167
• LogD (pH = 7.4): -0.9611179
• Log P: -0.21511127
• 摩尔折射率: 88.319 cm^3
• 极化性: 33.19821 Å^3
• 极化表面积: 91.26 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: 3
• Log P: 0.59
• LOG S: -2.06
• 极化表面积: 95.02 Å^2
• 可自由旋转的化学键: 7