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

• ChemBase编号: 684992
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1c(onc1CC)C(NC(=O)c1cc2c(OCC2)cc1)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C15H17N3O3/c1-3-13-17-15(21-18-13)9(2)16-14(19)11-4-5-12-10(8-11)6-7-20-12/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,19)
• InChIKey: OYZGNHGBXFLPSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.71795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2203915
• LogD (pH = 7.4): 2.2203915
• Log P: 2.2203915
• 摩尔折射率: 78.1068 cm^3
• 极化性: 28.754477 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.68
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 3