8-[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 749667
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)C1c2c(NC(=O)C1)cc1c(c2)OCO1
• Canonical SMILES: O=C1Nc2cc3OCOc3cc2C(C1)c1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-12(2)10-24-17-6-4-3-5-15(17)23-21(24)14-8-20(25)22-16-9-19-18(7-13(14)16)26-11-27-19/h3-7,9,12,14H,8,10-11H2,1-2H3,(H,22,25)
• InChIKey: ZKKXTEOPYMUSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 8-[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 8-(1-isobutyl-1H-benzimidazol-2-yl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.743906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3150792
• LogD (pH = 7.4): 3.4347086
• Log P: 3.4364905
• 摩尔折射率: 101.5991 cm^3
• 极化性: 39.97177 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.56
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3