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

• ChemBase编号: 774198
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1c2OCCc2ccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C16H16N2O3/c1-10-8-11(2)18(14(19)9-10)17-16(20)13-5-3-4-12-6-7-21-15(12)13/h3-5,8-9H,6-7H2,1-2H3,(H,17,20)
• InChIKey: KHIZXSSYLUCCQC-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)-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.890752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6092381
• LogD (pH = 7.4): 1.609237
• Log P: 1.6092381
• 摩尔折射率: 81.4556 cm^3
• 极化性: 29.614252 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.62
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 2