5-methyl-1-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 321998
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: n1c(noc1c1cc(n2nnnc2C)ccc1)C1COCC1
• Canonical SMILES: Cc1nnnn1c1cccc(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14N6O2/c1-9-16-18-19-20(9)12-4-2-3-10(7-12)14-15-13(17-22-14)11-5-6-21-8-11/h2-4,7,11H,5-6,8H2,1H3
• InChIKey: USROGIWSUHSKGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5900648
• LogD (pH = 7.4): 1.5900651
• Log P: 1.5900652
• 摩尔折射率: 91.7714 cm^3
• 极化性: 30.093424 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.16
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 3