2-(4-chlorophenyl)-2-hydroxy-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide

• ChemBase编号: 831491
• 分子式: C16H14ClN3O3
• 平均质量: 331.75366
• 单一同位素质量: 331.072369
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)C(c1ccc(cc1)Cl)O
• Canonical SMILES: O=C(C(c1ccc(cc1)Cl)O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C16H14ClN3O3/c17-11-4-2-10(3-5-11)14(21)15(22)18-8-9-1-6-12-13(7-9)20-16(23)19-12/h1-7,14,21H,8H2,(H,18,22)(H2,19,20,23)
• InChIKey: PWYGVCAZSVEXEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-2-hydroxy-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(4-chlorophenyl)-2-hydroxy-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: 2-(4-chlorophenyl)-2-hydroxy-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.145273
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.8132503
• LogD (pH = 7.4): 1.8132429
• Log P: 1.8132504
• 摩尔折射率: 88.7769 cm^3
• 极化性: 32.617897 Å^3
• 极化表面积: 90.46 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: 3
• 质子供体: 4
• Log P: 1.69
• LOG S: -3.06
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4