6-methyl-4-oxo-N-[2-(pyridin-3-yloxy)propyl]-4H-pyran-2-carboxamide

• ChemBase编号: 662483
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C15H16N2O4/c1-10-6-12(18)7-14(21-10)15(19)17-8-11(2)20-13-4-3-5-16-9-13/h3-7,9,11H,8H2,1-2H3,(H,17,19)
• InChIKey: YLAJUFDCABVJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-[2-(pyridin-3-yloxy)propyl]-4H-pyran-2-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-[2-(pyridin-3-yloxy)propyl]pyran-2-carboxamide
• 别名: 6-methyl-4-oxo-N-[2-(pyridin-3-yloxy)propyl]-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.507494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6127426
• LogD (pH = 7.4): 0.6796229
• Log P: 0.6805644
• 摩尔折射率: 78.5929 cm^3
• 极化性: 29.319342 Å^3
• 极化表面积: 77.52 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.85
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5