N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 789671
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C13H17N3O4/c1-3-8-4-9(20-16-8)6-15-13(18)10-5-11(17)12(19-2)7-14-10/h5,7,9H,3-4,6H2,1-2H3,(H,14,17)(H,15,18)
• InChIKey: DVEVWLQWIVVYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.286853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19752787
• LogD (pH = 7.4): 0.19953069
• Log P: 0.2049547
• 摩尔折射率: 73.3264 cm^3
• 极化性: 27.351442 Å^3
• 极化表面积: 89.02 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: 2
• Log P: -0.85
• LOG S: -1.82
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5