N-(4-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)acetamide

• ChemBase编号: 771333
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(NC(=O)C)cc1)Cc1nnc(o1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1nnc(o1)C
• InChI: InChI=1S/C21H19N5O2/c1-14(27)23-18-10-8-17(9-11-18)21-20(16-6-4-3-5-7-16)22-13-26(21)12-19-25-24-15(2)28-19/h3-11,13H,12H2,1-2H3,(H,23,27)
• InChIKey: VJAQYIRXZGRMOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5904037
• LogD (pH = 7.4): 1.8145818
• Log P: 1.8186084
• 摩尔折射率: 107.8563 cm^3
• 极化性: 42.149265 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 1.11
• LOG S: -2.87
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5