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

• ChemBase编号: 582410
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nnn[nH]1)c1c(NC(=O)CC23CC4CC(C2)CC(C3)C4)cccc1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)Nc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H23N5O/c25-17(11-19-8-12-5-13(9-19)7-14(6-12)10-19)20-16-4-2-1-3-15(16)18-21-23-24-22-18/h1-4,12-14H,5-11H2,(H,20,25)(H,21,22,23,24)
• InChIKey: UOKLPIXZZHRNFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1615853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8549001
• LogD (pH = 7.4): 1.4254171
• Log P: 3.0272725
• 摩尔折射率: 108.577 cm^3
• 极化性: 36.775608 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.59
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4