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

• ChemBase编号: 316624
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(c(ncc1)c1cc(O)ccc1)c1cc(c(C(=O)N)cc1)N1CCCC1
• Canonical SMILES: Oc1cccc(c1)c1nccn1c1ccc(c(c1)N1CCCC1)C(=O)N
• InChI: InChI=1S/C20H20N4O2/c21-19(26)17-7-6-15(13-18(17)23-9-1-2-10-23)24-11-8-22-20(24)14-4-3-5-16(25)12-14/h3-8,11-13,25H,1-2,9-10H2,(H2,21,26)
• InChIKey: RNIKKYDZTHFNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: 4-[2-(3-hydroxyphenyl)imidazol-1-yl]-2-(pyrrolidin-1-yl)benzamide
• 别名: 4-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.51388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.421983
• LogD (pH = 7.4): 2.809279
• Log P: 2.8220968
• 摩尔折射率: 122.1369 cm^3
• 极化性: 38.895546 Å^3
• 极化表面积: 84.38 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: 2
• Log P: 2.6
• LOG S: -3.38
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 4