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

• ChemBase编号: 707943
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c12c(noc2CCN(C1)C(=O)c1ccc(cc1)OC)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C20H17FN2O3/c1-25-16-7-5-13(6-8-16)20(24)23-10-9-18-17(12-23)19(22-26-18)14-3-2-4-15(21)11-14/h2-8,11H,9-10,12H2,1H3
• InChIKey: OZRNBJUKAKZAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-(4-methoxybenzoyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3-fluorophenyl)-5-(4-methoxybenzoyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3-fluorophenyl)-5-(4-methoxybenzoyl)-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): 3.109551
• LogD (pH = 7.4): 3.1095512
• Log P: 3.1095512
• 摩尔折射率: 95.7257 cm^3
• 极化性: 36.657402 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.9
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2