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

• ChemBase编号: 585284
• 分子式: C30H32FN3O3
• 平均质量: 501.5917832
• 单一同位素质量: 501.24277012
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)F)c2c(C)cccc2)CCN(C)C)c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C(=O)N(Cc1cc2ccc(cc2nc1c1ccccc1C)F)CCN(C)C
• InChI: InChI=1S/C30H32FN3O3/c1-20-9-6-7-10-24(20)28-22(17-21-13-14-23(31)18-26(21)32-28)19-34(16-15-33(2)3)30(35)25-11-8-12-27(36-4)29(25)37-5/h6-14,17-18H,15-16,19H2,1-5H3
• InChIKey: NNFBLLBGRXZRLN-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}-2,3-dimethoxybenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)quinolin-3-yl]methyl}-2,3-dimethoxybenzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)-3-quinolinyl]methyl}-2,3-dimethoxybenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6911747
• LogD (pH = 7.4): 4.4474425
• Log P: 5.545867
• 摩尔折射率: 144.431 cm^3
• 极化性: 57.52342 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.28
• LOG S: -5.16
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6