N-(3-methoxy-2,2-dimethylpropyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 634645
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC(COC)(C)C
• Canonical SMILES: COCC(CNC(=O)c1c(C)cc([nH]c1=O)C)(C)C
• InChI: InChI=1S/C14H22N2O3/c1-9-6-10(2)16-13(18)11(9)12(17)15-7-14(3,4)8-19-5/h6H,7-8H2,1-5H3,(H,15,17)(H,16,18)
• InChIKey: XJYVQVPWDOAGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxy-2,2-dimethylpropyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-methoxy-2,2-dimethylpropyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(3-methoxy-2,2-dimethylpropyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.034927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45093024
• LogD (pH = 7.4): 0.45084262
• Log P: 0.4509318
• 摩尔折射率: 75.6078 cm^3
• 极化性: 28.42667 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 0.34
• LOG S: -2.74
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5