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

• ChemBase编号: 841462
• 分子式: C20H16FN3O3
• 平均质量: 365.3577432
• 单一同位素质量: 365.11756961
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NC(c1nc(no1)c1ccccc1)C
• Canonical SMILES: CC(c1onc(n1)c1ccccc1)NC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C20H16FN3O3/c1-11-14-9-6-10-15(21)17(14)26-16(11)19(25)22-12(2)20-23-18(24-27-20)13-7-4-3-5-8-13/h3-10,12H,1-2H3,(H,22,25)
• InChIKey: JLXRXKKCXSQSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.803222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3766294
• LogD (pH = 7.4): 4.3766294
• Log P: 4.3766294
• 摩尔折射率: 108.47 cm^3
• 极化性: 37.643276 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.92
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4