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

• ChemBase编号: 595270
• 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(CCC(O)(C)C)C
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2[nH]c1=O)CCC(O)(C)C
• InChI: InChI=1S/C17H22N2O4/c1-17(2,21)4-5-19(3)9-12-6-11-7-14-15(23-10-22-14)8-13(11)18-16(12)20/h6-8,21H,4-5,9-10H2,1-3H3,(H,18,20)
• InChIKey: ICQVXLWITVCKQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.563146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8575228
• LogD (pH = 7.4): -0.13093913
• Log P: 1.1109111
• 摩尔折射率: 89.1194 cm^3
• 极化性: 33.664047 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.23
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 5