N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 849166
• 分子式: C20H15F2N3O3
• 平均质量: 383.3482064
• 单一同位素质量: 383.1081478
• SMILES: c1(nc(no1)CNC(=O)c1oc2c(c1C)ccc(c2)C)c1c(F)cccc1F
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C20H15F2N3O3/c1-10-6-7-12-11(2)18(27-15(12)8-10)19(26)23-9-16-24-20(28-25-16)17-13(21)4-3-5-14(17)22/h3-8H,9H2,1-2H3,(H,23,26)
• InChIKey: CDQYHLGJAMMDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.25

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.663383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.498911
• LogD (pH = 7.4): 4.498911
• Log P: 4.498911
• 摩尔折射率: 109.1079 cm^3
• 极化性: 37.290955 Å^3
• 极化表面积: 81.16 Å^2