N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)quinolin-3-yl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase编号: 654114
• 分子式: C27H28FN3OS
• 平均质量: 461.5941232
• 单一同位素质量: 461.19371175
• SMILES: n1c(c(CN(C(=O)c2sc(cc2)C)CCN(C)C)cc2c1cc(cc2)F)c1c(C)cccc1
• Canonical SMILES: CN(CCN(C(=O)c1ccc(s1)C)Cc1cc2ccc(cc2nc1c1ccccc1C)F)C
• InChI: InChI=1S/C27H28FN3OS/c1-18-7-5-6-8-23(18)26-21(15-20-10-11-22(28)16-24(20)29-26)17-31(14-13-30(3)4)27(32)25-12-9-19(2)33-25/h5-12,15-16H,13-14,17H2,1-4H3
• InChIKey: CNPUDBHQLVGYIG-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}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)quinolin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)-3-quinolinyl]methyl}-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5652742
• LogD (pH = 7.4): 5.3215446
• Log P: 6.419952
• 摩尔折射率: 133.4508 cm^3
• 极化性: 52.914074 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: 5.67
• LOG S: -5.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6