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

• ChemBase编号: 429947
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c1(n(ccn1)C)CN(C(=O)Cc1cc(c(cc1)O)Cl)C(C)C
• Canonical SMILES: CC(N(C(=O)Cc1ccc(c(c1)Cl)O)Cc1nccn1C)C
• InChI: InChI=1S/C16H20ClN3O2/c1-11(2)20(10-15-18-6-7-19(15)3)16(22)9-12-4-5-14(21)13(17)8-12/h4-8,11,21H,9-10H2,1-3H3
• InChIKey: QLIMHEONCJMTSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.939004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6779438
• LogD (pH = 7.4): 2.0997555
• Log P: 2.1377256
• 摩尔折射率: 86.7254 cm^3
• 极化性: 33.261044 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.55
• LOG S: -2.29
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5