N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 404578
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1(c(nnc1)CCNC(=O)c1cc2cc(oc2cc1)C)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C16H18N4O2/c1-3-20-10-18-19-15(20)6-7-17-16(21)12-4-5-14-13(9-12)8-11(2)22-14/h4-5,8-10H,3,6-7H2,1-2H3,(H,17,21)
• InChIKey: RSJICSFEIZOJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.826381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94229954
• LogD (pH = 7.4): 0.94245946
• Log P: 0.94246155
• 摩尔折射率: 85.4792 cm^3
• 极化性: 32.11445 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.37
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4