3-(4-hydroxyphenyl)-N-(1H-imidazol-2-ylmethyl)benzamide

• ChemBase编号: 531997
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: n1c([nH]cc1)CNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C17H15N3O2/c21-15-6-4-12(5-7-15)13-2-1-3-14(10-13)17(22)20-11-16-18-8-9-19-16/h1-10,21H,11H2,(H,18,19)(H,20,22)
• InChIKey: XFALRQJRWXJNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(1H-imidazol-2-ylmethyl)benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-(1H-imidazol-2-ylmethyl)benzamide
• 别名: 4'-hydroxy-N-(1H-imidazol-2-ylmethyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861213
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4370779
• LogD (pH = 7.4): 2.043881
• Log P: 2.0703917
• 摩尔折射率: 84.0446 cm^3
• 极化性: 32.960037 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 1.95
• LOG S: -2.42
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4