2-(adamantan-1-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide

• ChemBase编号: 455100
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(nnn[nH]1)C(NC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H23N5O/c1-9(14-17-19-20-18-14)16-13(21)8-15-5-10-2-11(6-15)4-12(3-10)7-15/h9-12H,2-8H2,1H3,(H,16,21)(H,17,18,19,20)
• InChIKey: RFABRMCCTQUJJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.25280124
• Log P: 1.3513377
• 摩尔折射率: 80.3505 cm^3
• 极化性: 30.225628 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.0463142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11178639

Provided by Chembridge

• Log P: 1.29
• LOG S: -2.41
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2