N-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 781207
• 分子式: C26H25FN2O2S
• 平均质量: 448.5523032
• 单一同位素质量: 448.16207727
• SMILES: n1c(c(CN(C(=O)c2sc(cc2)C)CCOC)cc2c1cc(cc2)F)c1ccc(cc1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(s1)C)Cc1cc2ccc(cc2nc1c1ccc(cc1)C)F
• InChI: InChI=1S/C26H25FN2O2S/c1-17-4-7-19(8-5-17)25-21(14-20-9-10-22(27)15-23(20)28-25)16-29(12-13-31-3)26(30)24-11-6-18(2)32-24/h4-11,14-15H,12-13,16H2,1-3H3
• InChIKey: LEOVAHJCGSUZDG-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)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-5-methylthiophene-2-carboxamide
• 别名: N-{[7-fluoro-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-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): 6.3527184
• LogD (pH = 7.4): 6.3543115
• Log P: 6.3543315
• 摩尔折射率: 126.4752 cm^3
• 极化性: 50.21739 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: 5.62
• LOG S: -6.18
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6