6-methoxy-3-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 674456
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N3O4/c1-13-16-9-8-15(26-2)12-17(16)27-19(13)20(25)22-11-10-18-23-21(28-24-18)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,22,25)
• InChIKey: UWXCTNFPTMVKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.109948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.699859
• LogD (pH = 7.4): 3.699859
• Log P: 3.699859
• 摩尔折射率: 114.7965 cm^3
• 极化性: 40.48982 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.43
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6