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

• ChemBase编号: 845613
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)OC)c1cc(F)ccc1
• Canonical SMILES: COc1ncnc(c1)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C17H15FN4O2/c1-23-16-8-15(19-10-20-16)22-6-5-14-13(9-22)17(21-24-14)11-3-2-4-12(18)7-11/h2-4,7-8,10H,5-6,9H2,1H3
• InChIKey: HSHKODWZBIAEAW-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]-6-methoxypyrimidine
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methoxypyrimidine
• 别名: 3-(3-fluorophenyl)-5-(6-methoxypyrimidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.121276
• LogD (pH = 7.4): 3.1841426
• Log P: 3.1850073
• 摩尔折射率: 88.5738 cm^3
• 极化性: 33.114998 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.53
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3