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

• ChemBase编号: 857883
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: c1(c(nns1)C)CN(C(=O)Cn1c(=O)c(ccc1)OC)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C13H16N4O3S/c1-9-11(21-15-14-9)7-16(2)12(18)8-17-6-4-5-10(20-3)13(17)19/h4-6H,7-8H2,1-3H3
• InChIKey: XWBLKVNFKFMXHR-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-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.269157
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19804673
• LogD (pH = 7.4): -0.19804585
• Log P: -0.19804583
• 摩尔折射率: 80.647 cm^3
• 极化性: 29.452288 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.82
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5