N-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}-2,2-dimethyloxan-4-amine

• ChemBase编号: 770680
• 分子式: C24H27FN2O
• 平均质量: 378.4823832
• 单一同位素质量: 378.21074171
• SMILES: n1c(c(cc2c1ccc(c2)C)CNC1CC(OCC1)(C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2ccc(cc2cc1CNC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C24H27FN2O/c1-16-4-9-22-18(12-16)13-19(15-26-21-10-11-28-24(2,3)14-21)23(27-22)17-5-7-20(25)8-6-17/h4-9,12-13,21,26H,10-11,14-15H2,1-3H3
• InChIKey: IWZHEXOWZIHZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}-2,2-dimethyloxan-4-amine
• IUPAC传统名: N-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}-2,2-dimethyloxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl){[2-(4-fluorophenyl)-6-methyl-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.815273
• LogD (pH = 7.4): 2.484859
• Log P: 5.036786
• 摩尔折射率: 110.7816 cm^3
• 极化性: 45.599167 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.28
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 4