1-(4-{1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)ethan-1-one

• ChemBase编号: 601918
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(=O)C)cc1)Cc1nc(no1)C(C)(C)C
• Canonical SMILES: CC(=O)c1ccc(cc1)c1n(cnc1c1ccccc1)Cc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C24H24N4O2/c1-16(29)17-10-12-19(13-11-17)22-21(18-8-6-5-7-9-18)25-15-28(22)14-20-26-23(27-30-20)24(2,3)4/h5-13,15H,14H2,1-4H3
• InChIKey: YONGHFPOHKIVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-phenylimidazol-4-yl}phenyl)ethanone
• 别名: 1-(4-{1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.046495
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8524666
• LogD (pH = 7.4): 5.0675573
• Log P: 5.0712676
• 摩尔折射率: 116.9727 cm^3
• 极化性: 46.554443 Å^3
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.18
• LOG S: -6.54
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 6