N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-2,3,5,6-tetramethylbenzamide

• ChemBase编号: 584899
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(ccn1)C)C(CNC(=O)c1c(c(cc(c1C)C)C)C)O
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCC(c1nccn1C)O
• InChI: InChI=1S/C17H23N3O2/c1-10-8-11(2)13(4)15(12(10)3)17(22)19-9-14(21)16-18-6-7-20(16)5/h6-8,14,21H,9H2,1-5H3,(H,19,22)
• InChIKey: YSWMRPPLBMBGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• IUPAC传统名: N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• 别名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.19162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.174444
• LogD (pH = 7.4): 2.518328
• Log P: 2.5259476
• 摩尔折射率: 88.0266 cm^3
• 极化性: 32.689804 Å^3
• 极化表面积: 67.15 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: 0.98
• LOG S: -2.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4