N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5-phenoxyfuran-2-carboxamide

• ChemBase编号: 422303
• 分子式: C18H16N2O4
• 平均质量: 324.33064
• 单一同位素质量: 324.111007
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1oc(cc1)Oc1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C18H16N2O4/c1-12-10-13(2)20(16(21)11-12)19-18(22)15-8-9-17(24-15)23-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,22)
• InChIKey: SLAKHHZXNKSTRC-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)-5-phenoxyfuran-2-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-5-phenoxyfuran-2-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-5-phenoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 11.479134
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3768454
• LogD (pH = 7.4): 2.3768137
• Log P: 2.3768458
• 摩尔折射率: 89.5678 cm^3
• 极化性: 33.27308 Å^3
• 极化表面积: 71.78 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: 1
• Log P: 3.18
• LOG S: -4.28
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4