N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 365932
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)Nn1c(=O)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C16H16N2O4/c1-9-6-10(2)18(14(20)7-9)17-16(21)11-8-22-13-5-3-4-12(19)15(11)13/h6-8H,3-5H2,1-2H3,(H,17,21)
• InChIKey: SZYLLIBYBRLYDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.800457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93923706
• LogD (pH = 7.4): 0.939086
• Log P: 0.93923897
• 摩尔折射率: 82.4964 cm^3
• 极化性: 29.678034 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.12
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 2