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

• ChemBase编号: 564179
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: c12c(noc2CCN(C1)C(=O)c1ccc(cc1)C(C)C)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H21FN2O2/c1-14(2)15-7-9-16(10-8-15)22(26)25-12-11-20-18(13-25)21(24-27-20)17-5-3-4-6-19(17)23/h3-10,14H,11-13H2,1-2H3
• InChIKey: FJKJILFOHINERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-[4-(propan-2-yl)benzoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-(4-isopropylbenzoyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-(4-isopropylbenzoyl)-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): 4.5122313
• LogD (pH = 7.4): 4.512232
• Log P: 4.512232
• 摩尔折射率: 103.4533 cm^3
• 极化性: 39.57992 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.96
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3