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

• ChemBase编号: 856108
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(C1CC1)Cc1cnccc1
• Canonical SMILES: O=c1[nH]c2cc3OCOc3cc2cc1CN(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C20H19N3O3/c24-20-15(6-14-7-18-19(26-12-25-18)8-17(14)22-20)11-23(16-3-4-16)10-13-2-1-5-21-9-13/h1-2,5-9,16H,3-4,10-12H2,(H,22,24)
• InChIKey: XVSKIJCKKXFXGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.569931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26089635
• LogD (pH = 7.4): 1.4701645
• Log P: 2.0162668
• 摩尔折射率: 98.5716 cm^3
• 极化性: 37.313164 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: 2.74
• LOG S: -2.79
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5