N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)quinolin-3-yl]methyl}-4-methylbenzamide

• ChemBase编号: 682279
• 分子式: C29H30FN3O
• 平均质量: 455.5664032
• 单一同位素质量: 455.23729082
• SMILES: n1c(c(CN(C(=O)c2ccc(cc2)C)CCN(C)C)cc2c1cc(cc2)F)c1c(C)cccc1
• Canonical SMILES: CN(CCN(C(=O)c1ccc(cc1)C)Cc1cc2ccc(cc2nc1c1ccccc1C)F)C
• InChI: InChI=1S/C29H30FN3O/c1-20-9-11-22(12-10-20)29(34)33(16-15-32(3)4)19-24-17-23-13-14-25(30)18-27(23)31-28(24)26-8-6-5-7-21(26)2/h5-14,17-18H,15-16,19H2,1-4H3
• InChIKey: INDMZZSZVQYNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)quinolin-3-yl]methyl}-4-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)quinolin-3-yl]methyl}-4-methylbenzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)-3-quinolinyl]methyl}-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5199382
• LogD (pH = 7.4): 5.276206
• Log P: 6.374631
• 摩尔折射率: 136.5458 cm^3
• 极化性: 54.308155 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.89
• LOG S: -6.93
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6