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

• ChemBase编号: 398063
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(CC(O)CO)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(CC(CO)O)C
• InChI: InChI=1S/C16H22N2O4/c1-3-22-14-4-5-15-11(7-14)6-12(16(21)17-15)8-18(2)9-13(20)10-19/h4-7,13,19-20H,3,8-10H2,1-2H3,(H,17,21)
• InChIKey: RHFIJPWADUBRGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.729069
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1936028
• LogD (pH = 7.4): -0.42670113
• Log P: 0.29936793
• 摩尔折射率: 86.6044 cm^3
• 极化性: 32.49536 Å^3
• 极化表面积: 82.03 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: 5
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.23
• 极化表面积: 85.79 Å^2
• 可自由旋转的化学键: 7