2-(3-chloro-4-hydroxyphenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase编号: 787963
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: n1c([nH]cc1C)C(NC(=O)Cc1cc(c(cc1)O)Cl)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C15H18ClN3O2/c1-3-12(15-17-8-9(2)18-15)19-14(21)7-10-4-5-13(20)11(16)6-10/h4-6,8,12,20H,3,7H2,1-2H3,(H,17,18)(H,19,21)
• InChIKey: PRYQFRFRNPNJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.9382524
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6480297
• LogD (pH = 7.4): 2.1029303
• Log P: 2.1424646
• 摩尔折射率: 81.374 cm^3
• 极化性: 31.430756 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: 1.35
• LOG S: -2.02
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5