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

• ChemBase编号: 426193
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H18N4O3/c1-8-4-5-11-10(3)14(23-13(11)9(8)2)15(21)17-7-6-12-18-16(22)20-19-12/h4-5H,6-7H2,1-3H3,(H,17,21)(H2,18,19,20,22)
• InChIKey: PKHLADUELPQBKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.554795
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0450804
• LogD (pH = 7.4): 2.0183237
• Log P: 2.0454342
• 摩尔折射率: 85.1812 cm^3
• 极化性: 32.56717 Å^3
• 极化表面积: 95.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -2.89
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 4