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

• ChemBase编号: 448468
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(oc2c(c1)cc(cc2)C)C(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C18H19N3O3/c1-11-3-6-14-13(9-11)10-15(23-14)18(22)21(2)8-7-16-19-17(24-20-16)12-4-5-12/h3,6,9-10,12H,4-5,7-8H2,1-2H3
• InChIKey: LGMSXAFXLHQFRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0033875
• LogD (pH = 7.4): 3.0033875
• Log P: 3.0033875
• 摩尔折射率: 89.9683 cm^3
• 极化性: 34.26158 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: 1.6
• LOG S: -2.94
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5