4-(4-ethoxy-3-methylphenyl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-oxobutanamide

• ChemBase编号: 859860
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(nnc1)CCNC(=O)CCC(=O)c1cc(c(cc1)OCC)C)CC
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCCc1nncn1CC
• InChI: InChI=1S/C19H26N4O3/c1-4-23-13-21-22-18(23)10-11-20-19(25)9-7-16(24)15-6-8-17(26-5-2)14(3)12-15/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H,20,25)
• InChIKey: JWVCLAZDUOLJMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.883606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0211004
• LogD (pH = 7.4): 1.0212603
• Log P: 1.0212623
• 摩尔折射率: 101.7813 cm^3
• 极化性: 37.911446 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.73
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 10