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

• ChemBase编号: 365359
• 分子式: C29H26F2N2O2
• 平均质量: 472.5257464
• 单一同位素质量: 472.19623452
• SMILES: C(=O)(N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C29H26F2N2O2/c30-26-8-4-22(5-9-26)14-17-35-28-3-1-2-25(18-28)21-33(20-24-12-15-32-16-13-24)29(34)19-23-6-10-27(31)11-7-23/h1-13,15-16,18H,14,17,19-21H2
• InChIKey: GKJDTDPTZFBWOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.513944
• LogD (pH = 7.4): 5.621925
• Log P: 5.623544
• 摩尔折射率: 132.3131 cm^3
• 极化性: 50.361156 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.9
• LOG S: -7.09
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 10