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

• ChemBase编号: 672041
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc(o1)C)/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\c1n(cnc1c1ccccc1)Cc1nnc(o1)C)/CCC=C(C)C
• InChI: InChI=1S/C22H26N4O/c1-16(2)9-8-10-17(3)13-20-22(19-11-6-5-7-12-19)23-15-26(20)14-21-25-24-18(4)27-21/h5-7,9,11-13,15H,8,10,14H2,1-4H3/b17-13+
• InChIKey: BVOLWVCIMDBRRG-GHRIWEEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6584356
• LogD (pH = 7.4): 3.9540658
• Log P: 3.9600854
• 摩尔折射率: 111.3015 cm^3
• 极化性: 42.51676 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.35
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 7