N-methyl-2-(4-propanoylphenoxy)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 593701
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1c(noc1CN(C(=O)COc1ccc(C(=O)CC)cc1)C)c1ccncc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H20N4O4/c1-3-17(25)14-4-6-16(7-5-14)27-13-19(26)24(2)12-18-22-20(23-28-18)15-8-10-21-11-9-15/h4-11H,3,12-13H2,1-2H3
• InChIKey: BRLVYWXALNDBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-propanoylphenoxy)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(4-propanoylphenoxy)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-(4-propionylphenoxy)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.367361
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9346247
• LogD (pH = 7.4): 1.9351668
• Log P: 1.9351737
• 摩尔折射率: 113.061 cm^3
• 极化性: 39.265064 Å^3
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.06
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 8