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

• ChemBase编号: 358829
• 分子式: C30H28FN3O3
• 平均质量: 497.5600232
• 单一同位素质量: 497.21146999
• SMILES: N(C(=O)c1ccc(NC(=O)C)cc1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCc1ccc(cc1)F
• InChI: InChI=1S/C30H28FN3O3/c1-22(35)33-28-11-7-26(8-12-28)30(36)34(20-24-13-16-32-17-14-24)21-25-3-2-4-29(19-25)37-18-15-23-5-9-27(31)10-6-23/h2-14,16-17,19H,15,18,20-21H2,1H3,(H,33,35)
• InChIKey: FIJJELNYZGHWGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.62879
• LogD (pH = 7.4): 4.736768
• Log P: 4.7383876
• 摩尔折射率: 142.9083 cm^3
• 极化性: 53.530415 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -7.35
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 10