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

• ChemBase编号: 477103
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H24N4O3/c1-3-24-14-8-7-13(11-12(14)2)5-4-6-16(22)18-10-9-15-19-17(23)21-20-15/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,22)(H2,19,20,21,23)
• InChIKey: LDQKJEYIAADWQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.5548
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0075524
• LogD (pH = 7.4): 1.980796
• Log P: 2.0079062
• 摩尔折射率: 90.8454 cm^3
• 极化性: 34.762505 Å^3
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.42
• LOG S: -2.83
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 9