N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 373673
• 分子式: C28H28FN3O3S
• 平均质量: 505.6036232
• 单一同位素质量: 505.18354099
• SMILES: c1(c(CN(C(=O)c2sccc2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccs1)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C28H28FN3O3S/c1-34-24-9-6-21-17-22(27(30-25(21)18-24)31-12-14-35-15-13-31)19-32(28(33)26-3-2-16-36-26)11-10-20-4-7-23(29)8-5-20/h2-9,16-18H,10-15,19H2,1H3
• InChIKey: TYXAMEITOLMWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0693464
• LogD (pH = 7.4): 5.537225
• Log P: 5.5484133
• 摩尔折射率: 140.2174 cm^3
• 极化性: 53.7829 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.75
• LOG S: -6.31
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7