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

• ChemBase编号: 495990
• 分子式: C19H14FN3O3
• 平均质量: 351.3311632
• 单一同位素质量: 351.10191954
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H14FN3O3/c1-11-13-8-5-9-14(20)17(13)26-16(11)18(24)21-10-15-22-23-19(25-15)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,21,24)
• InChIKey: DIGSMNRZRONOQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.739012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5866597
• LogD (pH = 7.4): 2.5866597
• Log P: 2.5866597
• 摩尔折射率: 103.9761 cm^3
• 极化性: 35.80855 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: 2.24
• LOG S: -5.72
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4