6-methyl-4-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4H-pyran-2-carboxamide

• ChemBase编号: 438661
• 分子式: C16H14N4O4
• 平均质量: 326.30676
• 单一同位素质量: 326.10150495
• SMILES: c1(nc(on1)CCNC(=O)c1cc(=O)cc(o1)C)c1ncccc1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H14N4O4/c1-10-8-11(21)9-13(23-10)16(22)18-7-5-14-19-15(20-24-14)12-4-2-3-6-17-12/h2-4,6,8-9H,5,7H2,1H3,(H,18,22)
• InChIKey: HBYLFCZOCSJRII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4H-pyran-2-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyran-2-carboxamide
• 别名: 6-methyl-4-oxo-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186193
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2137967
• LogD (pH = 7.4): 1.2137967
• Log P: 1.2137969
• 摩尔折射率: 97.9161 cm^3
• 极化性: 32.22682 Å^3
• 极化表面积: 107.21 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: 7
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.85
• 极化表面积: 111.12 Å^2
• 可自由旋转的化学键: 5