N-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)thiophene-2-carboxamide

• ChemBase编号: 768876
• 分子式: C25H23FN2O2S
• 平均质量: 434.5257232
• 单一同位素质量: 434.14642721
• SMILES: n1c(c(CN(C(=O)c2sccc2)CCOC)cc2c1cc(cc2)F)c1ccc(cc1)C
• Canonical SMILES: COCCN(C(=O)c1cccs1)Cc1cc2ccc(cc2nc1c1ccc(cc1)C)F
• InChI: InChI=1S/C25H23FN2O2S/c1-17-5-7-18(8-6-17)24-20(14-19-9-10-21(26)15-22(19)27-24)16-28(11-12-30-2)25(29)23-4-3-13-31-23/h3-10,13-15H,11-12,16H2,1-2H3
• InChIKey: WVNOULHCDZPGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)thiophene-2-carboxamide
• 别名: N-{[7-fluoro-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7068577
• LogD (pH = 7.4): 5.7084503
• Log P: 5.708471
• 摩尔折射率: 121.4189 cm^3
• 极化性: 48.454952 Å^3
• 极化表面积: 42.43 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: 5.12
• LOG S: -5.58
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6