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

• ChemBase编号: 361288
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c1(c2nc(no2)C2COCC2)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c(nc2c1cccc2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14N4O2/c1-18-11-5-3-2-4-10(11)15-13(18)14-16-12(17-20-14)9-6-7-19-8-9/h2-5,9H,6-8H2,1H3
• InChIKey: RQOUGQZIJVDYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzodiazole
• 别名: 1-methyl-2-[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): 2.3428538
• LogD (pH = 7.4): 2.3433845
• Log P: 2.3433912
• 摩尔折射率: 94.1684 cm^3
• 极化性: 28.390326 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: 1.84
• LOG S: -2.74
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 2