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

• ChemBase编号: 786670
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C14H17N3O3S/c1-8-7-21-13(16-8)9(2)17(3)14(19)10-5-11(18)12(20-4)6-15-10/h5-7,9H,1-4H3,(H,15,18)
• InChIKey: AXBOTQGHCHJORB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.236825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.564155
• LogD (pH = 7.4): 0.55837935
• Log P: 0.56435746
• 摩尔折射率: 81.4893 cm^3
• 极化性: 30.252436 Å^3
• 极化表面积: 71.53 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: 1
• Log P: -0.07
• LOG S: -2.69
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4