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

• ChemBase编号: 383059
• 分子式: C26H23FN2O2S
• 平均质量: 446.5364232
• 单一同位素质量: 446.14642721
• SMILES: N(C(=O)c1sccc1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C26H23FN2O2S/c27-23-8-6-20(7-9-23)12-15-31-24-4-1-3-22(17-24)19-29(18-21-10-13-28-14-11-21)26(30)25-5-2-16-32-25/h1-11,13-14,16-17H,12,15,18-19H2
• InChIKey: VKQCUZQNQWKUKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-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): 5.3039613
• LogD (pH = 7.4): 5.411939
• Log P: 5.4135585
• 摩尔折射率: 124.9352 cm^3
• 极化性: 47.322933 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: 4.38
• LOG S: -6.36
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9