N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 317043
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)CCc1nc(no1)c1ccccc1)C
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C16H18N6O3/c1-22-12(19-20-16(22)24)9-10-17-13(23)7-8-14-18-15(21-25-14)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,17,23)(H,20,24)
• InChIKey: FCXPGZXZAQJQTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.971607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8701751
• LogD (pH = 7.4): 1.8690698
• Log P: 1.8701892
• 摩尔折射率: 100.3407 cm^3
• 极化性: 34.065395 Å^3
• 极化表面积: 112.72 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: 6
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.69
• 极化表面积: 118.7 Å^2
• 可自由旋转的化学键: 7