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

• ChemBase编号: 580965
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c12c(noc1CCN(C2)Cc1c(cc(cc1)C)OC)c1c(F)cccc1
• Canonical SMILES: COc1cc(C)ccc1CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C21H21FN2O2/c1-14-7-8-15(20(11-14)25-2)12-24-10-9-19-17(13-24)21(23-26-19)16-5-3-4-6-18(16)22/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: HYQDOMQBTRBZID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5974114
• LogD (pH = 7.4): 4.066857
• Log P: 4.266377
• 摩尔折射率: 100.4378 cm^3
• 极化性: 38.87359 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.04
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4