N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-5-methyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 633542
• 分子式: C27H25FN2O2S
• 平均质量: 460.5630032
• 单一同位素质量: 460.16207727
• SMILES: c1(C(=O)N(Cc2cc(OCCc3ccc(F)cc3)ccc2)Cc2ccncc2)sc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C27H25FN2O2S/c1-20-5-10-26(33-20)27(31)30(18-22-11-14-29-15-12-22)19-23-3-2-4-25(17-23)32-16-13-21-6-8-24(28)9-7-21/h2-12,14-15,17H,13,16,18-19H2,1H3
• InChIKey: WTJHCRZFWIOLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-5-methyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-5-methyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-5-methyl-N-(4-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.949822
• LogD (pH = 7.4): 6.0578
• Log P: 6.059419
• 摩尔折射率: 129.9915 cm^3
• 极化性: 49.082905 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.88
• LOG S: -6.99
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9