N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 328864
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: c1(cc(=O)c(co1)O)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1occ(c(=O)c1)O
• InChI: InChI=1S/C16H16N2O4/c1-9-4-5-17-11(6-9)15(10-2-3-10)18-16(21)14-7-12(19)13(20)8-22-14/h4-8,10,15,20H,2-3H2,1H3,(H,18,21)
• InChIKey: YNYYDDSQBOGZJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-hydroxy-4-oxopyran-2-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.98603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4069209
• LogD (pH = 7.4): 1.4707472
• Log P: 1.4829427
• 摩尔折射率: 80.5891 cm^3
• 极化性: 30.300468 Å^3
• 极化表面积: 88.52 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: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -1.3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4