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

• ChemBase编号: 773486
• 分子式: C25H27FN2O4
• 平均质量: 438.4912832
• 单一同位素质量: 438.19548557
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNC1CC(OCC1)(C)C)OCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1nc2cc3OCOc3cc2cc1CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H27FN2O4/c1-25(2)12-20(6-7-32-25)27-13-18-9-17-10-22-23(31-15-30-22)11-21(17)28-24(18)29-14-16-4-3-5-19(26)8-16/h3-5,8-11,20,27H,6-7,12-15H2,1-2H3
• InChIKey: CKMUXCIEEXRDIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1808271
• LogD (pH = 7.4): 2.5472329
• Log P: 4.2747817
• 摩尔折射率: 118.1324 cm^3
• 极化性: 47.379147 Å^3
• 极化表面积: 61.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.49
• 极化表面积: 61.84 Å^2
• 可自由旋转的化学键: 6