3-methyl-5-{1-[5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole

• ChemBase编号: 364965
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2c(cc1C)OCO2)C(c1nc(no1)C)C
• Canonical SMILES: Cc1noc(n1)C(n1cnc(c1c1cc2OCOc2cc1C)c1ccccc1)C
• InChI: InChI=1S/C22H20N4O3/c1-13-9-18-19(28-12-27-18)10-17(13)21-20(16-7-5-4-6-8-16)23-11-26(21)14(2)22-24-15(3)25-29-22/h4-11,14H,12H2,1-3H3
• InChIKey: OZGVAQWEBSBIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{1-[5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-methyl-5-{1-[5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenylimidazol-1-yl]ethyl}-1,2,4-oxadiazole
• 别名: 3-methyl-5-{1-[5-(6-methyl-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3133407
• LogD (pH = 7.4): 4.5319214
• Log P: 4.5357113
• 摩尔折射率: 108.1695 cm^3
• 极化性: 43.32794 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.7
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 4