N-(furan-2-ylmethyl)-6-methyl-N-(3-methylbutan-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 612552
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(C(=O)N(C(C(C)C)C)Cc2occc2)c(=O)[nH]c(cc1)C
• Canonical SMILES: CC(C(N(C(=O)c1ccc([nH]c1=O)C)Cc1ccco1)C)C
• InChI: InChI=1S/C17H22N2O3/c1-11(2)13(4)19(10-14-6-5-9-22-14)17(21)15-8-7-12(3)18-16(15)20/h5-9,11,13H,10H2,1-4H3,(H,18,20)
• InChIKey: FKNQKXVHCWNTRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-6-methyl-N-(3-methylbutan-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6-methyl-N-(3-methylbutan-2-yl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.751236
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8921824
• LogD (pH = 7.4): 1.8920138
• Log P: 1.8921852
• 摩尔折射率: 86.7208 cm^3
• 极化性: 32.343277 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.12
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 5