3-chloro-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 645955
• 分子式: C27H22ClFN2O2
• 平均质量: 460.9271832
• 单一同位素质量: 460.13538385
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1ccc(OCc2cc(F)ccc2)cc1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1cccc(c1)Cl)Cc1ccncc1
• InChI: InChI=1S/C27H22ClFN2O2/c28-24-5-2-4-23(16-24)27(32)31(18-21-11-13-30-14-12-21)17-20-7-9-26(10-8-20)33-19-22-3-1-6-25(29)15-22/h1-16H,17-19H2
• InChIKey: QARIQMJTYUKRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 3-chloro-N-{4-[(3-fluorobenzyl)oxy]benzyl}-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7064633
• LogD (pH = 7.4): 5.814441
• Log P: 5.8160605
• 摩尔折射率: 128.0951 cm^3
• 极化性: 48.748558 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.06
• LOG S: -6.97
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8