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

• ChemBase编号: 430616
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C15H19N3O3S/c1-11-13(22-10-16-11)6-8-17(2)14(19)9-18-7-4-5-12(21-3)15(18)20/h4-5,7,10H,6,8-9H2,1-3H3
• InChIKey: AQWPROLTFMPJHS-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-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.321865
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1603427
• LogD (pH = 7.4): 0.16066639
• Log P: 0.16067052
• 摩尔折射率: 86.4228 cm^3
• 极化性: 32.081043 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.89
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6