N-{[4-(hydroxymethyl)phenyl]methyl}-3-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 840856
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCc2ccc(cc2)CO)ccc1
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C18H17N3O2/c22-12-14-6-4-13(5-7-14)11-21-18(23)16-3-1-2-15(10-16)17-19-8-9-20-17/h1-10,22H,11-12H2,(H,19,20)(H,21,23)
• InChIKey: KODJZEONRBGDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)phenyl]methyl}-3-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-{[4-(hydroxymethyl)phenyl]methyl}-3-(1H-imidazol-2-yl)benzamide
• 别名: N-[4-(hydroxymethyl)benzyl]-3-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.620024
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2465991
• LogD (pH = 7.4): 1.8824733
• Log P: 1.9109857
• 摩尔折射率: 99.518 cm^3
• 极化性: 34.127613 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.7
• LOG S: -2.89
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5