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

• ChemBase编号: 853294
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Cn1c(=O)c(ccc1)OC)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H21N3O3S/c1-10(15-11(2)23-12(3)17-15)18(4)14(20)9-19-8-6-7-13(22-5)16(19)21/h6-8,10H,9H2,1-5H3
• InChIKey: HMQSCANQYHOVAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.231792
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0240766
• LogD (pH = 7.4): 1.0273199
• Log P: 1.0273614
• 摩尔折射率: 90.6505 cm^3
• 极化性: 33.834816 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: 0.73
• LOG S: -2.27
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5