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

• ChemBase编号: 560617
• 分子式: C19H15N3O5
• 平均质量: 365.3395
• 单一同位素质量: 365.1011706
• SMILES: n1c(onc1CNC(=O)c1oc(cc1)c1ccc(cc1)OC)c1occc1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H15N3O5/c1-24-13-6-4-12(5-7-13)14-8-9-15(26-14)18(23)20-11-17-21-19(27-22-17)16-3-2-10-25-16/h2-10H,11H2,1H3,(H,20,23)
• InChIKey: CAKGQYUTQMLAKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.160658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5021522
• LogD (pH = 7.4): 2.502152
• Log P: 2.5021522
• 摩尔折射率: 106.1328 cm^3
• 极化性: 37.231544 Å^3
• 极化表面积: 103.53 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: 2.52
• LOG S: -4.02
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 6