N-tert-butyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)butanamide

• ChemBase编号: 709468
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: n1(c(=O)c(ccc1)OC)C(C(=O)NC(C)(C)C)CC
• Canonical SMILES: CCC(n1cccc(c1=O)OC)C(=O)NC(C)(C)C
• InChI: InChI=1S/C14H22N2O3/c1-6-10(12(17)15-14(2,3)4)16-9-7-8-11(19-5)13(16)18/h7-10H,6H2,1-5H3,(H,15,17)
• InChIKey: UXSLMWUVUYAYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)butanamide
• IUPAC传统名: N-tert-butyl-2-(3-methoxy-2-oxopyridin-1-yl)butanamide
• 别名: N-(tert-butyl)-2-(3-methoxy-2-oxopyridin-1(2H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.404159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.146504
• LogD (pH = 7.4): 1.146504
• Log P: 1.146504
• 摩尔折射率: 75.2876 cm^3
• 极化性: 28.42667 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.97
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5