4,6-dimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 751770
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(c1nc(no1)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H18N4O3/c1-5-10(14-16-9(4)18-21-14)17-13(20)11-7(2)6-8(3)15-12(11)19/h6,10H,5H2,1-4H3,(H,15,19)(H,17,20)
• InChIKey: BLIUPRKXXXKNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.984178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81570166
• LogD (pH = 7.4): 0.8155998
• Log P: 0.81570315
• 摩尔折射率: 79.1376 cm^3
• 极化性: 28.736326 Å^3
• 极化表面积: 97.12 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: 0.03
• LOG S: -2.65
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4