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

• ChemBase编号: 352370
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(n(ccn1)C)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: O=C(N(Cc1nccn1C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H27N3O/c1-20-4-3-19-16(20)12-21(2)17(22)11-18-8-13-5-14(9-18)7-15(6-13)10-18/h3-4,13-15H,5-12H2,1-2H3
• InChIKey: MYHUMSQTANAHPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3067987
• LogD (pH = 7.4): 1.8379844
• Log P: 1.8556657
• 摩尔折射率: 86.3442 cm^3
• 极化性: 33.703968 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.09
• LOG S: -3.18
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4