2-({5-[2-methoxy-5-(propan-2-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}methyl)-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 563295
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc(o1)C)c1cc(ccc1OC)C(C)C
• Canonical SMILES: COc1ccc(cc1c1n(cnc1c1ccccc1)Cc1nnc(o1)C)C(C)C
• InChI: InChI=1S/C23H24N4O2/c1-15(2)18-10-11-20(28-4)19(12-18)23-22(17-8-6-5-7-9-17)24-14-27(23)13-21-26-25-16(3)29-21/h5-12,14-15H,13H2,1-4H3
• InChIKey: IYIAKIPCYVFMDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.51998
• LogD (pH = 7.4): 3.665928
• Log P: 3.668236
• 摩尔折射率: 113.6473 cm^3
• 极化性: 45.263355 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.42
• LOG S: -6.66
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6