5-[(2-fluoro-4-methoxyphenyl)methyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 630080
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: c12c(noc1CCN(C2)Cc1c(cc(cc1)OC)F)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H19FN2O2/c1-24-16-8-7-15(18(21)11-16)12-23-10-9-19-17(13-23)20(22-25-19)14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3
• InChIKey: SXJVHFBMSIKFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluoro-4-methoxyphenyl)methyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-[(2-fluoro-4-methoxyphenyl)methyl]-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(2-fluoro-4-methoxybenzyl)-3-phenyl-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): 2.3003833
• LogD (pH = 7.4): 3.623495
• Log P: 3.7529557
• 摩尔折射率: 95.3966 cm^3
• 极化性: 37.09991 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: 4.08
• LOG S: -3.31
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3