2-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]acetamide

• ChemBase编号: 570162
• 分子式: C17H15ClFN3O
• 平均质量: 331.7719032
• 单一同位素质量: 331.08876802
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)Cc1c(cc(cc1)F)Cl)C
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C17H15ClFN3O/c1-10-21-15-5-2-11(6-16(15)22-10)9-20-17(23)7-12-3-4-13(19)8-14(12)18/h2-6,8H,7,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: ZRRVXAUTEMROLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.573704
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1295767
• LogD (pH = 7.4): 2.8756983
• Log P: 2.9082701
• 摩尔折射率: 87.0695 cm^3
• 极化性: 34.25475 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.26
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4