N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyl-N-(propan-2-yl)-1-benzofuran-7-carboxamide

• ChemBase编号: 825843
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(c1c2oc(cc2ccc1)C)N(Cc1nc(no1)CC)C(C)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1cccc2c1oc(c2)C)C(C)C
• InChI: InChI=1S/C18H21N3O3/c1-5-15-19-16(24-20-15)10-21(11(2)3)18(22)14-8-6-7-13-9-12(4)23-17(13)14/h6-9,11H,5,10H2,1-4H3
• InChIKey: GNYRYOMUVGUIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyl-N-(propan-2-yl)-1-benzofuran-7-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-2-methyl-1-benzofuran-7-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-2-methyl-1-benzofuran-7-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.287749
• LogD (pH = 7.4): 3.287749
• Log P: 3.287749
• 摩尔折射率: 91.895 cm^3
• 极化性: 34.98023 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.68
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5