7-{[(2-ethoxypropyl)(methyl)amino]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 630580
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(CC(OCC)C)C
• Canonical SMILES: CN(CC(OCC)C)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C17H22N2O4/c1-4-21-11(2)8-19(3)9-13-5-12-6-15-16(23-10-22-15)7-14(12)18-17(13)20/h5-7,11H,4,8-10H2,1-3H3,(H,18,20)
• InChIKey: UPHSVJQPJVAAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2-ethoxypropyl)(methyl)amino]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-{[(2-ethoxypropyl)(methyl)amino]methyl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-{[(2-ethoxypropyl)(methyl)amino]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.570198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1151516
• LogD (pH = 7.4): 0.63393587
• Log P: 1.7703091
• 摩尔折射率: 89.1156 cm^3
• 极化性: 33.735283 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 1.98
• LOG S: -3.21
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 6