3,6,7-trimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 722746
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(NC(=O)c1oc2c(c1C)ccc(c2C)C)C
• InChI: InChI=1S/C17H20N4O2/c1-8-6-7-13-10(3)15(23-14(13)9(8)2)17(22)18-11(4)16-19-12(5)20-21-16/h6-7,11H,1-5H3,(H,18,22)(H,19,20,21)
• InChIKey: IPEQEMQHKRYLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6,7-trimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6,7-trimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,6,7-trimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.027059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2294514
• LogD (pH = 7.4): 3.220019
• Log P: 3.2298656
• 摩尔折射率: 89.7947 cm^3
• 极化性: 33.800747 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.95
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 3