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

• ChemBase编号: 345248
• 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)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1C)cccc2F)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H16FN3O3/c1-12-15-6-3-7-16(21)19(15)26-18(12)20(25)24(2)11-14-9-17(23-27-14)13-5-4-8-22-10-13/h3-10H,11H2,1-2H3
• InChIKey: UAUVCWNPNXXFKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8148944
• LogD (pH = 7.4): 2.8307028
• Log P: 2.830909
• 摩尔折射率: 97.4454 cm^3
• 极化性: 38.28516 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 0.98
• LOG S: -2.7
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4