N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-4-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 510804
• 分子式: C31H27FN4O2
• 平均质量: 506.5700832
• 单一同位素质量: 506.21180434
• SMILES: N(C(=O)c1ccc(n2cncc2)cc1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1ccc(cc1)n1ccnc1)Cc1ccncc1
• InChI: InChI=1S/C31H27FN4O2/c32-28-8-4-24(5-9-28)14-19-38-30-3-1-2-26(20-30)22-36(21-25-12-15-33-16-13-25)31(37)27-6-10-29(11-7-27)35-18-17-34-23-35/h1-13,15-18,20,23H,14,19,21-22H2
• InChIKey: AFPBNHGKFBKGFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-4-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-4-(imidazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-4-(1H-imidazol-1-yl)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6789064
• LogD (pH = 7.4): 5.2296734
• Log P: 5.2638416
• 摩尔折射率: 155.9937 cm^3
• 极化性: 55.738552 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 4.4
• LOG S: -7.41
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 10