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

• ChemBase编号: 627270
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1c(noc1CN(C(=O)Cn1c(=O)cccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cn1ccccc1=O)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N4O3/c1-20(16(23)12-21-10-6-5-9-15(21)22)11-14-18-17(19-24-14)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
• InChIKey: VONXPVMFPCFVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxopyridin-1-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1(2H)-pyridinyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.24426
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7279015
• LogD (pH = 7.4): 1.7279016
• Log P: 1.7279016
• 摩尔折射率: 100.609 cm^3
• 极化性: 33.51023 Å^3
• 极化表面积: 79.54 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: 1.52
• LOG S: -2.86
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5