N-tert-butyl-2-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)formamido]acetamide

• ChemBase编号: 841109
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCC(=O)NC(C)(C)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCC(=O)NC(C)(C)C
• InChI: InChI=1S/C14H21N3O3/c1-5-10-6-9(7-11(18)16-10)13(20)15-8-12(19)17-14(2,3)4/h6-7H,5,8H2,1-4H3,(H,15,20)(H,16,18)(H,17,19)
• InChIKey: CJECDRXHMJZYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)formamido]acetamide
• IUPAC传统名: N-tert-butyl-2-[(2-ethyl-6-oxo-1H-pyridin-4-yl)formamido]acetamide
• 别名: N-[2-(tert-butylamino)-2-oxoethyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.936645
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.458081
• LogD (pH = 7.4): -0.45819107
• Log P: -0.45807925
• 摩尔折射率: 77.7156 cm^3
• 极化性: 28.962612 Å^3
• 极化表面积: 87.3 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: 3
• Log P: -0.5
• LOG S: -2.12
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5