1-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,3-benzodiazole

• ChemBase编号: 404856
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: n1c(noc1c1cc2ncn(c2cc1)C)C1COCC1
• Canonical SMILES: Cn1cnc2c1ccc(c2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14N4O2/c1-18-8-15-11-6-9(2-3-12(11)18)14-16-13(17-20-14)10-4-5-19-7-10/h2-3,6,8,10H,4-5,7H2,1H3
• InChIKey: BVAWHMGBUUBDGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7268382
• LogD (pH = 7.4): 1.9159225
• Log P: 1.9191396
• 摩尔折射率: 84.203 cm^3
• 极化性: 29.04546 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.99
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 2