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

• ChemBase编号: 425950
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1(c(nc2c1cccc2)C(C)C)Cc1nc(no1)C1COCC1
• Canonical SMILES: CC(c1nc2c(n1Cc1onc(n1)C1COCC1)cccc2)C
• InChI: InChI=1S/C17H20N4O2/c1-11(2)17-18-13-5-3-4-6-14(13)21(17)9-15-19-16(20-23-15)12-7-8-22-10-12/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: RTRQPBZUARUDQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6977305
• LogD (pH = 7.4): 3.1715627
• Log P: 3.1835215
• 摩尔折射率: 86.6831 cm^3
• 极化性: 33.799477 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.47
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4