N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclohexanecarboxamide

• ChemBase编号: 456596
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)C1CCCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)C1CCCCC1)Cc1cc2cc3OCOc3cc2nc1N(C)C)C
• InChI: InChI=1S/C24H34N4O3/c1-26(2)10-11-28(24(29)17-8-6-5-7-9-17)15-19-12-18-13-21-22(31-16-30-21)14-20(18)25-23(19)27(3)4/h12-14,17H,5-11,15-16H2,1-4H3
• InChIKey: IBMPREIJCLCQPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.33830675
• LogD (pH = 7.4): 2.643304
• Log P: 3.7570732
• 摩尔折射率: 122.5235 cm^3
• 极化性: 48.32192 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -2.03
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5