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

• ChemBase编号: 821661
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(noc1c1ccc(Cn2nnnc2C)cc1)C1COCC1
• Canonical SMILES: Cc1nnnn1Cc1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H16N6O2/c1-10-17-19-20-21(10)8-11-2-4-12(5-3-11)15-16-14(18-23-15)13-6-7-22-9-13/h2-5,13H,6-9H2,1H3
• InChIKey: QLJARCSQPLGUOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6643295
• LogD (pH = 7.4): 1.6643301
• Log P: 1.6643302
• 摩尔折射率: 106.9257 cm^3
• 极化性: 31.19668 Å^3
• 极化表面积: 91.75 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: 7
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.84
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 4