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

• ChemBase编号: 462067
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)NC(c2nc([nH]n2)C)C)c(oc2c1cc(cc2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)NC(c1n[nH]c(n1)C)C)c(o2)C
• InChI: InChI=1S/C17H20N4O3/c1-5-23-12-6-7-14-13(8-12)15(10(3)24-14)17(22)18-9(2)16-19-11(4)20-21-16/h6-9H,5H2,1-4H3,(H,18,22)(H,19,20,21)
• InChIKey: HEBKJSJVERWDBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1646283
• LogD (pH = 7.4): 2.155196
• Log P: 2.1650422
• 摩尔折射率: 91.1551 cm^3
• 极化性: 34.640102 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 2.01
• LOG S: -3.31
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5