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

• ChemBase编号: 698575
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1(c(nc2c1cccc2)C(C)C)Cc1nc(no1)C(C)C
• Canonical SMILES: CC(c1nc2c(n1Cc1onc(n1)C(C)C)cccc2)C
• InChI: InChI=1S/C16H20N4O/c1-10(2)15-18-14(21-19-15)9-20-13-8-6-5-7-12(13)17-16(20)11(3)4/h5-8,10-11H,9H2,1-4H3
• InChIKey: FWSUBVQHWBCPSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8534093
• LogD (pH = 7.4): 4.3272414
• Log P: 4.3392005
• 摩尔折射率: 81.8888 cm^3
• 极化性: 31.995184 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.92
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4