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

• ChemBase编号: 353343
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(noc1CCC(=O)NCc1c(n2cncc2)cccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1n1ccnc1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-19(10-11-20-24-21(25-28-20)16-6-2-1-3-7-16)23-14-17-8-4-5-9-18(17)26-13-12-22-15-26/h1-9,12-13,15H,10-11,14H2,(H,23,27)
• InChIKey: XVQYUARDIGBZDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.165363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4538412
• LogD (pH = 7.4): 2.987407
• Log P: 3.023104
• 摩尔折射率: 126.6991 cm^3
• 极化性: 40.965168 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.37
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7