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

• ChemBase编号: 416534
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1c(C)cc([nH]c1=O)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H22N4O3/c1-4-21(9-13-19-16(24-20-13)12-6-5-7-12)17(23)14-10(2)8-11(3)18-15(14)22/h8,12H,4-7,9H2,1-3H3,(H,18,22)
• InChIKey: CQSRLLGOPTYFDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5188042
• LogD (pH = 7.4): 1.5187134
• Log P: 1.5188056
• 摩尔折射率: 91.7652 cm^3
• 极化性: 33.5124 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: 0.7
• LOG S: -2.21
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5