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

• ChemBase编号: 740952
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC(c2c(ccc(c2)C)C)C)cccc1
• Canonical SMILES: Cc1ccc(c(c1)C(NC(=O)c1ccccc1c1nnn[nH]1)C)C
• InChI: InChI=1S/C18H19N5O/c1-11-8-9-12(2)16(10-11)13(3)19-18(24)15-7-5-4-6-14(15)17-20-22-23-21-17/h4-10,13H,1-3H3,(H,19,24)(H,20,21,22,23)
• InChIKey: IGVBLNRKDYJDSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1340256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3070347
• LogD (pH = 7.4): 1.8935573
• Log P: 3.4960132
• 摩尔折射率: 106.5091 cm^3
• 极化性: 35.302277 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: 3.09
• LOG S: -4.18
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4