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

• ChemBase编号: 727493
• 分子式: C15H14FN3O4
• 平均质量: 319.2877632
• 单一同位素质量: 319.09683416
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NCCOc1nonc1C
• InChI: InChI=1S/C15H14FN3O4/c1-8-10-4-3-5-11(16)13(10)22-12(8)14(20)17-6-7-21-15-9(2)18-23-19-15/h3-5H,6-7H2,1-2H3,(H,17,20)
• InChIKey: HDQLQIDRZBWYGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.136763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7415326
• LogD (pH = 7.4): 1.7415326
• Log P: 1.7415326
• 摩尔折射率: 79.8371 cm^3
• 极化性: 29.943443 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.76
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5