N-(4-carbamoylphenyl)-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 225088
• 分子式: C14H13N3O4
• 平均质量: 287.27072
• 单一同位素质量: 287.09060591
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C14H13N3O4/c1-21-12-7-16-10(6-11(12)18)14(20)17-9-4-2-8(3-5-9)13(15)19/h2-7H,1H3,(H2,15,19)(H,16,18)(H,17,20)
• InChIKey: NMUMABHNACIWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-carbamoylphenyl)-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-(4-carbamoylphenyl)-5-methoxy-4-oxo-1H-pyridine-2-carboxamide

登记号

• PubChem SID: 164280998
• PubChem CID: 27448538

理论计算性质

• Acid pKa: 6.6637154
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.024928333
• LogD (pH = 7.4): -0.65683323
• Log P: 0.052323382
• 摩尔折射率: 78.996 cm^3
• 极化性: 28.009558 Å^3
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds