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

• ChemBase编号: 753934
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: c12c(noc2CCN(C(=O)c2c(cccc2C)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1c(C)cccc1C
• InChI: InChI=1S/C21H19FN2O2/c1-13-5-3-6-14(2)19(13)21(25)24-10-9-18-17(12-24)20(23-26-18)15-7-4-8-16(22)11-15/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: WYKNPSOFEDPRHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 4.2940655
• 摩尔折射率: 99.3449 cm^3
• 极化性: 37.659435 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.294065
• LogD (pH = 7.4): 4.2940655

Provided by Chembridge

• Log P: 2.73
• LOG S: -4.09
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0