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

• ChemBase编号: 374469
• 分子式: C27H25FN2O2S
• 平均质量: 460.5630032
• 单一同位素质量: 460.16207727
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1sccc1C)Cc1ccncc1
• InChI: InChI=1S/C27H25FN2O2S/c1-20-12-16-33-26(20)27(31)30(18-22-9-13-29-14-10-22)19-23-3-2-4-25(17-23)32-15-11-21-5-7-24(28)8-6-21/h2-10,12-14,16-17H,11,15,18-19H2,1H3
• InChIKey: RZCJMTASTIWYNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-3-methyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-3-methyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-3-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): 5.817383
• LogD (pH = 7.4): 5.92536
• Log P: 5.92698
• 摩尔折射率: 129.9764 cm^3
• 极化性: 49.07919 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: -7.48
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9