4,6-dimethyl-2-oxo-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 347260
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H20N4O4/c1-9-8-10(2)18-15(22)13(9)14(21)17-6-5-12-19-16(24-20-12)11-4-3-7-23-11/h8,11H,3-7H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: JBZLNYMOHKZOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3089928
• LogD (pH = 7.4): 0.30890208
• Log P: 0.30899408
• 摩尔折射率: 88.5588 cm^3
• 极化性: 32.49128 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.04
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 5