2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 429969
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(nc(cs1)C)C(N(C(=O)Cn1c(=O)c(ccc1)OC)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C15H19N3O3S/c1-10-9-22-14(16-10)11(2)17(3)13(19)8-18-7-5-6-12(21-4)15(18)20/h5-7,9,11H,8H2,1-4H3
• InChIKey: GFDJUIVOAWRGKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.223682
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38137415
• LogD (pH = 7.4): 0.381499
• Log P: 0.3815006
• 摩尔折射率: 85.5942 cm^3
• 极化性: 32.081646 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.65
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5