3-ethyl-5-hydroxy-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}adamantane-1-carboxamide

• ChemBase编号: 597694
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C12(C(=O)NCc3n(cnc3)CC(C)C)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C21H33N3O2/c1-4-19-5-16-6-20(11-19,13-21(26,7-16)12-19)18(25)23-9-17-8-22-14-24(17)10-15(2)3/h8,14-16,26H,4-7,9-13H2,1-3H3,(H,23,25)
• InChIKey: QVALGXNGJVMWGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-hydroxy-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}adamantane-1-carboxamide
• IUPAC传统名: 3-ethyl-5-hydroxy-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}adamantane-1-carboxamide
• 别名: 3-ethyl-5-hydroxy-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.657319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7446145
• LogD (pH = 7.4): 2.1873708
• Log P: 2.2199018
• 摩尔折射率: 101.9512 cm^3
• 极化性: 39.85002 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: 2.65
• LOG S: -4.08
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6