4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,5-dimethylpyrimidine

• ChemBase编号: 825184
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c12c(noc2CCN(c2nc(ncc2C)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1nc(C)ncc1C
• InChI: InChI=1S/C18H17FN4O/c1-11-9-20-12(2)21-18(11)23-7-6-16-15(10-23)17(22-24-16)13-4-3-5-14(19)8-13/h3-5,8-9H,6-7,10H2,1-2H3
• InChIKey: OIYVENDEBFXTQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.303803
• LogD (pH = 7.4): 3.949631
• Log P: 3.9696658
• 摩尔折射率: 91.4627 cm^3
• 极化性: 34.102665 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.45
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2