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

• ChemBase编号: 864952
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1cn(cc1)CCNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C18H17N3O2/c22-17-6-4-14(5-7-17)15-2-1-3-16(12-15)18(23)20-9-11-21-10-8-19-13-21/h1-8,10,12-13,22H,9,11H2,(H,20,23)
• InChIKey: LBINNPAQRYPPDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.862273
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7664076
• LogD (pH = 7.4): 2.2292752
• Log P: 2.298149
• 摩尔折射率: 89.0907 cm^3
• 极化性: 34.805874 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 2.11
• LOG S: -2.66
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5