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

• ChemBase编号: 643038
• 分子式: C13H16N4O4
• 平均质量: 292.29054
• 单一同位素质量: 292.11715501
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C13H16N4O4/c1-9-14-15-11(21-9)7-16(2)12(18)8-17-6-4-5-10(20-3)13(17)19/h4-6H,7-8H2,1-3H3
• InChIKey: WQLVEKQRAAQDES-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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.240892
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8729222
• LogD (pH = 7.4): -1.8729222
• Log P: -1.8729222
• 摩尔折射率: 76.6667 cm^3
• 极化性: 27.655237 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -0.84
• LOG S: -1.93
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5