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

• ChemBase编号: 626412
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C16H21N3O3S/c1-11(2)15-17-12(10-23-15)8-18(3)14(20)9-19-7-5-6-13(22-4)16(19)21/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: IWDDHZBSAMGDBY-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-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.262585
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0556641
• LogD (pH = 7.4): 1.0562509
• Log P: 1.0562584
• 摩尔折射率: 90.3017 cm^3
• 极化性: 33.912437 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: 0.8
• LOG S: -2.33
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6