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

• ChemBase编号: 446154
• 分子式: C26H26FN3OS
• 平均质量: 447.5675432
• 单一同位素质量: 447.17806169
• SMILES: n1c(c(CN(C(=O)c2sccc2)CCN(C)C)cc2c1cc(cc2)F)c1c(C)cccc1
• Canonical SMILES: CN(CCN(C(=O)c1cccs1)Cc1cc2ccc(cc2nc1c1ccccc1C)F)C
• InChI: InChI=1S/C26H26FN3OS/c1-18-7-4-5-8-22(18)25-20(15-19-10-11-21(27)16-23(19)28-25)17-30(13-12-29(2)3)26(31)24-9-6-14-32-24/h4-11,14-16H,12-13,17H2,1-3H3
• InChIKey: ASUCLUDORLLLOK-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}thiophene-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)-3-quinolinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9194133
• LogD (pH = 7.4): 4.6756835
• Log P: 5.774091
• 摩尔折射率: 128.3945 cm^3
• 极化性: 51.151203 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: 5.17
• LOG S: -5.01
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6