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

• ChemBase编号: 661565
• 分子式: C21H15FN2O2
• 平均质量: 346.3544032
• 单一同位素质量: 346.11175595
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(C#C)ccc1)c1cc(F)ccc1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C21H15FN2O2/c1-2-14-5-3-7-16(11-14)21(25)24-10-9-19-18(13-24)20(23-26-19)15-6-4-8-17(22)12-15/h1,3-8,11-12H,9-10,13H2
• InChIKey: NGESUNHZIZWJBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4180574
• LogD (pH = 7.4): 3.418058
• Log P: 3.418058
• 摩尔折射率: 94.4348 cm^3
• 极化性: 36.70492 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.2
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3