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

• ChemBase编号: 784552
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(CCc1nc(on1)C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C17H19N3O4/c1-10-13-6-5-12(22-4)9-14(13)23-16(10)17(21)20(3)8-7-15-18-11(2)24-19-15/h5-6,9H,7-8H2,1-4H3
• InChIKey: IVYOZPIDPXUWFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.092106
• LogD (pH = 7.4): 2.092106
• Log P: 2.092106
• 摩尔折射率: 89.0323 cm^3
• 极化性: 33.84452 Å^3
• 极化表面积: 81.6 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: 0
• Log P: 0.68
• LOG S: -2.18
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 5