N-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,2-dimethyloxan-4-amine

• ChemBase编号: 860103
• 分子式: C24H25FN2O3
• 平均质量: 408.4653032
• 单一同位素质量: 408.18492089
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNC1CC(OCC1)(C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H25FN2O3/c1-24(2)12-19(7-8-30-24)26-13-17-9-16-10-21-22(29-14-28-21)11-20(16)27-23(17)15-3-5-18(25)6-4-15/h3-6,9-11,19,26H,7-8,12-14H2,1-2H3
• InChIKey: RZNGQEYLYGDBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,2-dimethyloxan-4-amine
• IUPAC传统名: N-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,2-dimethyloxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl){[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amine

理论计算性质

JChem

• Log P: 4.1465983
• 摩尔折射率: 111.5073 cm^3
• 极化性: 46.225918 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92432743
• LogD (pH = 7.4): 1.5856713

Provided by Chembridge

• Log P: 4.14
• LOG S: -4.23
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1