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

• ChemBase编号: 485052
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1(c(nc2c1cccc2)C(C)C)Cc1nc(no1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Cc1noc(n1)Cn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C21H22N4O/c1-14(2)21-22-17-10-6-7-11-18(17)25(21)13-20-23-19(24-26-20)12-16-9-5-4-8-15(16)3/h4-11,14H,12-13H2,1-3H3
• InChIKey: XVOSXFGDWMLWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-isopropyl-1-({3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,3-benzodiazole
• 别名: 2-isopropyl-1-{[3-(2-methylbenzyl)-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): 4.9737024
• LogD (pH = 7.4): 5.4475346
• Log P: 5.459493
• 摩尔折射率: 102.4505 cm^3
• 极化性: 39.683453 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5