2-(adamantan-1-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase编号: 831248
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: n1(c(cnc1)CNC(=O)CC12CC3CC(C1)CC(C2)C3)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C20H31N3O/c1-14(2)12-23-13-21-10-18(23)11-22-19(24)9-20-6-15-3-16(7-20)5-17(4-15)8-20/h10,13-17H,3-9,11-12H2,1-2H3,(H,22,24)
• InChIKey: NKTUNKNANDNKKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}acetamide
• 别名: 2-(1-adamantyl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.715931
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.247842
• LogD (pH = 7.4): 2.6905966
• Log P: 2.7231276
• 摩尔折射率: 95.7422 cm^3
• 极化性: 37.386196 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.62
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6