3-(4-hydroxyphenyl)-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

• ChemBase编号: 776662
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1c(c[nH]c1)CCNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H17N3O2/c22-17-6-4-13(5-7-17)14-2-1-3-15(10-14)18(23)20-9-8-16-11-19-12-21-16/h1-7,10-12,22H,8-9H2,(H,19,21)(H,20,23)
• InChIKey: GQWKNGOGYHMWEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.86188
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5265925
• LogD (pH = 7.4): 2.2621956
• Log P: 2.3157098
• 摩尔折射率: 88.8948 cm^3
• 极化性: 34.805355 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: 1.85
• LOG S: -2.44
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5