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

• ChemBase编号: 712415
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: n1c([nH]cc1C)CCNC(=O)CC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C18H27N3O/c1-12-11-20-16(21-12)2-3-19-17(22)10-18-7-13-4-14(8-18)6-15(5-13)9-18/h11,13-15H,2-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: LHQOKJMSZUFQOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.32423
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.92034316
• LogD (pH = 7.4): 1.7372463
• Log P: 1.7766964
• 摩尔折射率: 85.8417 cm^3
• 极化性: 33.709965 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.58
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5