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

• ChemBase编号: 712288
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O3S/c1-21(17(23)12-22-10-6-9-16(25-2)19(22)24)11-15-13-26-18(20-15)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3
• InChIKey: MBFZZXZZANUUQX-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-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.262583
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.714334
• LogD (pH = 7.4): 1.7144405
• Log P: 1.7144419
• 摩尔折射率: 111.7612 cm^3
• 极化性: 38.699684 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: 2.06
• LOG S: -3.65
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6