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

• ChemBase编号: 516638
• 分子式: C21H17FN2O3
• 平均质量: 364.3696832
• 单一同位素质量: 364.12232063
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1C)cccc2F)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H17FN2O3/c1-13-16-9-6-10-17(22)20(16)26-19(13)21(25)24(2)12-15-11-18(23-27-15)14-7-4-3-5-8-14/h3-11H,12H2,1-2H3
• InChIKey: WGRKEPAKZNGJFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.048581
• LogD (pH = 7.4): 4.0485816
• Log P: 4.0485816
• 摩尔折射率: 99.6023 cm^3
• 极化性: 39.171803 Å^3
• 极化表面积: 59.48 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: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.26
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4