5-(4-methoxyphenyl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide

• ChemBase编号: 542047
• 分子式: C20H16N4O4
• 平均质量: 376.36544
• 单一同位素质量: 376.11715501
• SMILES: n1c(noc1CNC(=O)c1oc(cc1)c1ccc(cc1)OC)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H16N4O4/c1-26-14-7-5-13(6-8-14)16-9-10-17(27-16)20(25)22-12-18-23-19(24-28-18)15-4-2-3-11-21-15/h2-11H,12H2,1H3,(H,22,25)
• InChIKey: IEWTUHWIPJXPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide
• 别名: 5-(4-methoxyphenyl)-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.108225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5999022
• LogD (pH = 7.4): 2.599902
• Log P: 2.5999022
• 摩尔折射率: 111.3388 cm^3
• 极化性: 39.441223 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.94
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6