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

• ChemBase编号: 734101
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c12c(noc2CCN(c2ncc(cn2)CC)C1)c1cc(F)ccc1
• Canonical SMILES: CCc1cnc(nc1)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C18H17FN4O/c1-2-12-9-20-18(21-10-12)23-7-6-16-15(11-23)17(22-24-16)13-4-3-5-14(19)8-13/h3-5,8-10H,2,6-7,11H2,1H3
• InChIKey: WVGMGSHABUBJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• 别名: 5-(5-ethylpyrimidin-2-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): 3.7893572
• LogD (pH = 7.4): 3.7905247
• Log P: 3.7905397
• 摩尔折射率: 91.0718 cm^3
• 极化性: 34.18124 Å^3
• 极化表面积: 55.05 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: 3.44
• LOG S: -4.5
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3