1-{2-[3-(2,3-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 618750
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c1(nc(on1)CCn1nnnc1)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)c1noc(n1)CCn1cnnn1
• InChI: InChI=1S/C13H14N6O/c1-9-4-3-5-11(10(9)2)13-15-12(20-16-13)6-7-19-8-14-17-18-19/h3-5,8H,6-7H2,1-2H3
• InChIKey: QKZPBOHGVHVOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2,3-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{2-[3-(2,3-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,3,4-tetrazole
• 别名: 1-{2-[3-(2,3-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.545288
• LogD (pH = 7.4): 2.5452883
• Log P: 2.5452883
• 摩尔折射率: 98.2832 cm^3
• 极化性: 27.453289 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.67
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4