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

• ChemBase编号: 531646
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(C(=O)N(Cc2nc(on2)C)CC)oc2c(c1)cc(cc2)C
• Canonical SMILES: CCN(C(=O)c1oc2c(c1)cc(cc2)C)Cc1noc(n1)C
• InChI: InChI=1S/C16H17N3O3/c1-4-19(9-15-17-11(3)22-18-15)16(20)14-8-12-7-10(2)5-6-13(12)21-14/h5-8H,4,9H2,1-3H3
• InChIKey: FKYKBCMHELZSTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-ethyl-5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: N-ethyl-5-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.447194
• LogD (pH = 7.4): 2.447194
• Log P: 2.447194
• 摩尔折射率: 82.6183 cm^3
• 极化性: 31.308836 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 2.0
• LOG S: -3.1
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4