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

• ChemBase编号: 343315
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCCOc1nonc1C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C18H21N3O4/c1-4-5-13-6-7-15-14(10-13)11(2)16(24-15)17(22)19-8-9-23-18-12(3)20-25-21-18/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,22)
• InChIKey: NLBAHNQREFRCFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.053749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0013895
• LogD (pH = 7.4): 3.0013895
• Log P: 3.0013895
• 摩尔折射率: 93.8639 cm^3
• 极化性: 35.612156 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.51
• LOG S: -5.67
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5