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

• ChemBase编号: 397178
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(nnc(o1)CC)CN(C(=O)c1cc2cc(oc2cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)cc(o2)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H19N3O3/c1-4-15-18-19-16(23-15)10-20(5-2)17(21)12-6-7-14-13(9-12)8-11(3)22-14/h6-9H,4-5,10H2,1-3H3
• InChIKey: JCNDUPXGYJNQRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5894107
• LogD (pH = 7.4): 1.5894108
• Log P: 1.5894108
• 摩尔折射率: 87.602 cm^3
• 极化性: 33.13724 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: 2.1
• LOG S: -3.28
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5