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

• ChemBase编号: 430408
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: c12c(noc2CCN(C1)C(=O)c1ccc(OC(C)C)cc1)c1cc(F)ccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F)C
• InChI: InChI=1S/C22H21FN2O3/c1-14(2)27-18-8-6-15(7-9-18)22(26)25-11-10-20-19(13-25)21(24-28-20)16-4-3-5-17(23)12-16/h3-9,12,14H,10-11,13H2,1-2H3
• InChIKey: IWMNANGKRPKJTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8829339
• LogD (pH = 7.4): 3.8829343
• Log P: 3.8829343
• 摩尔折射率: 104.8931 cm^3
• 极化性: 40.334007 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.03
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3