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

• ChemBase编号: 664171
• 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(C(c1cnccc1)C)C
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C19H19N3O3/c1-12(13-4-3-5-20-9-13)22(2)10-15-6-14-7-17-18(25-11-24-17)8-16(14)21-19(15)23/h3-9,12H,10-11H2,1-2H3,(H,21,23)
• InChIKey: RGJQCKMRUKKWKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5118747
• LogD (pH = 7.4): 1.2538964
• Log P: 1.9672774
• 摩尔折射率: 95.7792 cm^3
• 极化性: 36.1987 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.68
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4