5,6-dimethyl-2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 495840
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: Cc1cc(C(=O)NCCN2CCOC2=O)c(=O)[nH]c1C
• InChI: InChI=1S/C13H17N3O4/c1-8-7-10(12(18)15-9(8)2)11(17)14-3-4-16-5-6-20-13(16)19/h7H,3-6H2,1-2H3,(H,14,17)(H,15,18)
• InChIKey: IGDADBYFOSUAIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.003555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8404239
• LogD (pH = 7.4): -0.84051836
• Log P: -0.8404225
• 摩尔折射率: 72.8845 cm^3
• 极化性: 27.152336 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.88
• LOG S: -1.8
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4