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

• ChemBase编号: 650948
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)Cc1c(O)cccc1
• Canonical SMILES: O=C(Cc1ccccc1O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C16H15N3O3/c20-14-4-2-1-3-11(14)8-15(21)17-9-10-5-6-12-13(7-10)19-16(22)18-12/h1-7,20H,8-9H2,(H,17,21)(H2,18,19,22)
• InChIKey: KOEHXKZFUZIADH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286018
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.6207283
• LogD (pH = 7.4): 1.6152229
• Log P: 1.6207988
• 摩尔折射率: 84.6148 cm^3
• 极化性: 30.701666 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: 0.37
• LOG S: -1.1
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4