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

• ChemBase编号: 487457
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCCCc1ccncc1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C15H16N2O3/c1-11-9-13(18)10-14(20-11)15(19)17-6-2-3-12-4-7-16-8-5-12/h4-5,7-10H,2-3,6H2,1H3,(H,17,19)
• InChIKey: ASQSXCJJTLSLTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.580648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96094245
• LogD (pH = 7.4): 1.0758994
• Log P: 1.0776428
• 摩尔折射率: 77.5905 cm^3
• 极化性: 28.614786 Å^3
• 极化表面积: 68.29 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -1.37
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5