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

• ChemBase编号: 684623
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1cc2cc3OCOc3cc2[nH]c1=O)Cc1ccncc1
• InChI: InChI=1S/C19H19N3O3/c1-2-22(10-13-3-5-20-6-4-13)11-15-7-14-8-17-18(25-12-24-17)9-16(14)21-19(15)23/h3-9H,2,10-12H2,1H3,(H,21,23)
• InChIKey: LSXHXBGCBIYOMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6709112
• LogD (pH = 7.4): 1.1027788
• Log P: 1.9075103
• 摩尔折射率: 96.109 cm^3
• 极化性: 36.198856 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 2.9
• LOG S: -2.84
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5