N-ethyl-3,6-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 690295
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1oc2c(c1C)ccc(c2)C)CC
• InChI: InChI=1S/C19H23N3O3/c1-5-7-17-20-16(21-25-17)11-22(6-2)19(23)18-13(4)14-9-8-12(3)10-15(14)24-18/h8-10H,5-7,11H2,1-4H3
• InChIKey: AXDUDTNQFJFVAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,6-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-ethyl-3,6-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: N-ethyl-3,6-dimethyl-N-[(5-propyl-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): 4.01621
• LogD (pH = 7.4): 4.01621
• Log P: 4.01621
• 摩尔折射率: 96.8874 cm^3
• 极化性: 36.746197 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.73
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6