2-(adamantan-1-yl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

• ChemBase编号: 843651
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(ncnn1CC)C(NC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C18H28N4O/c1-3-22-17(19-11-20-22)12(2)21-16(23)10-18-7-13-4-14(8-18)6-15(5-13)9-18/h11-15H,3-10H2,1-2H3,(H,21,23)
• InChIKey: RVYUILGJSNGEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.213878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1936567
• LogD (pH = 7.4): 2.193695
• Log P: 2.1936963
• 摩尔折射率: 100.916 cm^3
• 极化性: 34.662743 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.79
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5