2-[(4-chlorophenyl)methyl]-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]benzamide

• ChemBase编号: 449101
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(n(ccn1)C)C(CNC(=O)c1c(Cc2ccc(Cl)cc2)cccc1)O
• Canonical SMILES: Clc1ccc(cc1)Cc1ccccc1C(=O)NCC(c1nccn1C)O
• InChI: InChI=1S/C20H20ClN3O2/c1-24-11-10-22-19(24)18(25)13-23-20(26)17-5-3-2-4-15(17)12-14-6-8-16(21)9-7-14/h2-11,18,25H,12-13H2,1H3,(H,23,26)
• InChIKey: YXQNPBBRKCEHPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]benzamide
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]benzamide
• 别名: 2-(4-chlorobenzyl)-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.187688
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8165972
• LogD (pH = 7.4): 3.1604812
• Log P: 3.1681008
• 摩尔折射率: 102.4038 cm^3
• 极化性: 38.85345 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.74
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6