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

• ChemBase编号: 320774
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-3-7-15-10-11-18-17(12-15)14(2)20(27-18)21(26)23-13-19-24-25-22(28-19)16-8-5-4-6-9-16/h4-6,8-12H,3,7,13H2,1-2H3,(H,23,26)
• InChIKey: ZQARXPZUSXNYEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.656357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8465164
• LogD (pH = 7.4): 3.8465164
• Log P: 3.8465164
• 摩尔折射率: 118.0029 cm^3
• 极化性: 41.578686 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 3.5
• LOG S: -6.62
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4