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

• ChemBase编号: 455689
• 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)CCCCO
• Canonical SMILES: OCCCCN(Cc1cc2cc3OCOc3cc2[nH]c1=O)CC
• InChI: InChI=1S/C17H22N2O4/c1-2-19(5-3-4-6-20)10-13-7-12-8-15-16(23-11-22-15)9-14(12)18-17(13)21/h7-9,20H,2-6,10-11H2,1H3,(H,18,21)
• InChIKey: UJCILPWKYAFYNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.568432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.931241
• LogD (pH = 7.4): -0.35558492
• Log P: 1.28793
• 摩尔折射率: 89.4556 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.47
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 7