2-(adamantan-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 655068
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: n1c([nH]cc1C)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H27N3O/c1-12-10-19-16(20-12)11-21(2)17(22)9-18-6-13-3-14(7-18)5-15(4-13)8-18/h10,13-15H,3-9,11H2,1-2H3,(H,19,20)
• InChIKey: KHNWQKBWCNXAAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999562
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1348739
• LogD (pH = 7.4): 1.744144
• Log P: 1.7633598
• 摩尔折射率: 86.039 cm^3
• 极化性: 33.708862 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.4
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4