8-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 419691
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c12C(c3c(OCC(=C)C)c(OC)ccc3)CC(=O)Nc1cc1c(c2)OCO1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)C1CC(=O)Nc2c1cc1OCOc1c2
• InChI: InChI=1S/C21H21NO5/c1-12(2)10-25-21-13(5-4-6-17(21)24-3)14-8-20(23)22-16-9-19-18(7-15(14)16)26-11-27-19/h4-7,9,14H,1,8,10-11H2,2-3H3,(H,22,23)
• InChIKey: OWMGEWWOGVPFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 8-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 8-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.778571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.219944
• LogD (pH = 7.4): 3.2199438
• Log P: 3.219944
• 摩尔折射率: 100.9675 cm^3
• 极化性: 38.702305 Å^3
• 极化表面积: 66.02 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: 2.94
• LOG S: -4.39
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 5