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

• ChemBase编号: 579750
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H16N4O4/c1-10-12-8-11(24-2)5-6-13(12)20-16(10)17(23)19-9-15-21-18(26-22-15)14-4-3-7-25-14/h3-8,20H,9H2,1-2H3,(H,19,23)
• InChIKey: VXKVYXCKSFNTBE-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-methoxy-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-methoxy-3-methyl-1H-indole-2-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-5-methoxy-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.819359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4086075
• LogD (pH = 7.4): 2.4086072
• Log P: 2.4086075
• 摩尔折射率: 104.7334 cm^3
• 极化性: 36.37393 Å^3
• 极化表面积: 106.18 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: 2
• Log P: 2.86
• LOG S: -4.2
• 极化表面积: 106.18 Å^2
• 可自由旋转的化学键: 5