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

• ChemBase编号: 858893
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: c12c(noc2CCN(c2nc(ccn2)C)C1)c1c(F)cccc1
• Canonical SMILES: Cc1ccnc(n1)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C17H15FN4O/c1-11-6-8-19-17(20-11)22-9-7-15-13(10-22)16(21-23-15)12-4-2-3-5-14(12)18/h2-6,8H,7,9-10H2,1H3
• InChIKey: AMYTUWZRFCCDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpyrimidine
• IUPAC传统名: 2-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpyrimidine
• 别名: 3-(2-fluorophenyl)-5-(4-methylpyrimidin-2-yl)-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): 2.9478412
• LogD (pH = 7.4): 2.9637134
• Log P: 2.9639199
• 摩尔折射率: 86.0211 cm^3
• 极化性: 32.348366 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: 3.39
• LOG S: -4.36
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2