7-(azepan-1-ylmethyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 366393
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CCCCCC1
• Canonical SMILES: O=c1[nH]c2cc3OCOc3cc2cc1CN1CCCCCC1
• InChI: InChI=1S/C17H20N2O3/c20-17-13(10-19-5-3-1-2-4-6-19)7-12-8-15-16(22-11-21-15)9-14(12)18-17/h7-9H,1-6,10-11H2,(H,18,20)
• InChIKey: NDELICULMVEIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(azepan-1-ylmethyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-(azepan-1-ylmethyl)-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-(azepan-1-ylmethyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.570147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87991136
• LogD (pH = 7.4): 0.696175
• Log P: 2.3388364
• 摩尔折射率: 85.6477 cm^3
• 极化性: 32.304462 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.53
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2