4-(4-methoxyphenyl)-4-oxo-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]butanamide

• ChemBase编号: 844470
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CCC(=O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H18N4O4/c1-9(14-17-15(22)19-18-14)16-13(21)8-7-12(20)10-3-5-11(23-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,21)(H2,17,18,19,22)
• InChIKey: YBCJBNJIURJUEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382634
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3245272
• LogD (pH = 7.4): 0.28543782
• Log P: 0.32505313
• 摩尔折射率: 81.6366 cm^3
• 极化性: 31.269964 Å^3
• 极化表面积: 108.89 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: 3
• Log P: -0.57
• LOG S: -2.35
• 极化表面积: 116.94 Å^2
• 可自由旋转的化学键: 7