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

• ChemBase编号: 422829
• 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(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1oc2c(c1C)ccc(c2)OC)Cc1noc(n1)C
• InChI: InChI=1S/C17H19N3O4/c1-5-20(9-15-18-11(3)24-19-15)17(21)16-10(2)13-7-6-12(22-4)8-14(13)23-16/h6-8H,5,9H2,1-4H3
• InChIKey: HVQJUQNOFYUYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methoxy-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-ethyl-6-methoxy-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: N-ethyl-6-methoxy-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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): 2.2511098
• LogD (pH = 7.4): 2.2511098
• Log P: 2.2511098
• 摩尔折射率: 89.0815 cm^3
• 极化性: 33.84362 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: 2.15
• LOG S: -3.44
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 5