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

• ChemBase编号: 497734
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: n1c(noc1c1ccc(c2nn(nn2)C)cc1)C1COCC1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14N6O2/c1-20-17-13(16-19-20)9-2-4-10(5-3-9)14-15-12(18-22-14)11-6-7-21-8-11/h2-5,11H,6-8H2,1H3
• InChIKey: YJMVLAPWPCACPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6068814
• LogD (pH = 7.4): 2.6068816
• Log P: 2.6068816
• 摩尔折射率: 112.974 cm^3
• 极化性: 30.097582 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: 1.34
• LOG S: -2.52
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 3