2-(4-chlorophenyl)-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-hydroxyacetamide

• ChemBase编号: 566364
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: n1cn(c(c1C)C)CCNC(=O)C(c1ccc(cc1)Cl)O
• Canonical SMILES: O=C(C(c1ccc(cc1)Cl)O)NCCn1cnc(c1C)C
• InChI: InChI=1S/C15H18ClN3O2/c1-10-11(2)19(9-18-10)8-7-17-15(21)14(20)12-3-5-13(16)6-4-12/h3-6,9,14,20H,7-8H2,1-2H3,(H,17,21)
• InChIKey: SLQNSXSYOUOMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-hydroxyacetamide
• IUPAC传统名: 2-(4-chlorophenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-hydroxyacetamide
• 别名: 2-(4-chlorophenyl)-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 12.413758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19185214
• LogD (pH = 7.4): 0.98920345
• Log P: 1.1544722
• 摩尔折射率: 81.9092 cm^3
• 极化性: 31.346771 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: 1.78
• LOG S: -2.96
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5