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

• ChemBase编号: 606561
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1c1[nH]ccn1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C20H21N3O3/c1-2-23(13-18(25)14-6-5-7-15(24)12-14)20(26)17-9-4-3-8-16(17)19-21-10-11-22-19/h3-12,18,24-25H,2,13H2,1H3,(H,21,22)
• InChIKey: OZSXWLKNKQFLJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.361389
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7592595
• LogD (pH = 7.4): 2.3012908
• Log P: 2.3249192
• 摩尔折射率: 110.2908 cm^3
• 极化性: 38.420593 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.55
• LOG S: -1.65
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6