N-(2-ethylphenyl)-3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 790755
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c12c(noc2CCN(C(=O)Nc2c(CC)cccc2)C1)c1cc(F)ccc1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C21H20FN3O2/c1-2-14-6-3-4-9-18(14)23-21(26)25-11-10-19-17(13-25)20(24-27-19)15-7-5-8-16(22)12-15/h3-9,12H,2,10-11,13H2,1H3,(H,23,26)
• InChIKey: NVAIQGRZIFKYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-(2-ethylphenyl)-3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• 别名: N-(2-ethylphenyl)-3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.500272
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.278737
• LogD (pH = 7.4): 4.2787366
• Log P: 4.278737
• 摩尔折射率: 103.366 cm^3
• 极化性: 39.07833 Å^3
• 极化表面积: 58.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.92
• 极化表面积: 58.37 Å^2