N-{[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-2,2-dimethyloxan-4-amine

• ChemBase编号: 604620
• 分子式: C24H27FN2O2
• 平均质量: 394.4817832
• 单一同位素质量: 394.20565633
• SMILES: n1c(c(cc2c1cc(cc2)F)CNC1CC(OCC1)(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(F)ccc2cc1CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H27FN2O2/c1-24(2)14-20(9-10-29-24)26-15-18-11-16-7-8-19(25)13-22(16)27-23(18)17-5-4-6-21(12-17)28-3/h4-8,11-13,20,26H,9-10,14-15H2,1-3H3
• InChIKey: WDNRJUGTJBFNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-2,2-dimethyloxan-4-amine
• IUPAC传统名: N-{[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-2,2-dimethyloxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl){[7-fluoro-2-(3-methoxyphenyl)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1452094
• LogD (pH = 7.4): 1.8260231
• Log P: 4.3656936
• 摩尔折射率: 112.2036 cm^3
• 极化性: 46.318985 Å^3
• 极化表面积: 43.38 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: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.58
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4