N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 378621
• 分子式: C25H20FN3O3
• 平均质量: 429.4430032
• 单一同位素质量: 429.14886974
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCC1Oc2c(c(ccc2c2ccncc2)F)C1
• Canonical SMILES: Fc1ccc(c2c1CC(O2)CNC(=O)c1c(C)onc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C25H20FN3O3/c1-15-22(23(29-32-15)17-5-3-2-4-6-17)25(30)28-14-18-13-20-21(26)8-7-19(24(20)31-18)16-9-11-27-12-10-16/h2-12,18H,13-14H2,1H3,(H,28,30)
• InChIKey: UTMILBQMCFVKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-{[4-fluoro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.824713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9026337
• LogD (pH = 7.4): 3.9599102
• Log P: 3.9607046
• 摩尔折射率: 118.1167 cm^3
• 极化性: 46.626083 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -6.3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5