4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanamide

• ChemBase编号: 571125
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(nc(on1)CCCC(=O)NCCc1nnn[nH]1)c1c(C)cccc1
• Canonical SMILES: O=C(NCCc1nnn[nH]1)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C16H19N7O2/c1-11-5-2-3-6-12(11)16-18-15(25-21-16)8-4-7-14(24)17-10-9-13-19-22-23-20-13/h2-3,5-6H,4,7-10H2,1H3,(H,17,24)(H,19,20,22,23)
• InChIKey: CQJQGLZLJNBPRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4177213
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9171645
• LogD (pH = 7.4): 0.3712697
• Log P: 1.9069103
• 摩尔折射率: 104.6799 cm^3
• 极化性: 34.44512 Å^3
• 极化表面积: 122.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.51
• 极化表面积: 122.48 Å^2
• 可自由旋转的化学键: 8