N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 550633
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1c(C)cc([nH]c1=O)C)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C16H20N4O3/c1-9-8-10(2)17-14(21)13(9)16(22)20(3)7-6-12-18-15(23-19-12)11-4-5-11/h8,11H,4-7H2,1-3H3,(H,17,21)
• InChIKey: JRGWSVZDFXESAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0340395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9395613
• LogD (pH = 7.4): 0.9394705
• Log P: 0.9395627
• 摩尔折射率: 87.115 cm^3
• 极化性: 31.682539 Å^3
• 极化表面积: 88.33 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: -0.65
• LOG S: -2.26
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5