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

• ChemBase编号: 414115
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c12c(noc1CCN(C2)Cc1c(ccc(c1)OC)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1)c(no2)c1ccccc1F)OC
• InChI: InChI=1S/C21H21FN2O3/c1-25-15-7-8-19(26-2)14(11-15)12-24-10-9-20-17(13-24)21(23-27-20)16-5-3-4-6-18(16)22/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: XUERZHWQCCRRFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,5-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-[(2,5-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(2,5-dimethoxybenzyl)-3-(2-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): 2.196996
• LogD (pH = 7.4): 3.4797828
• Log P: 3.5952845
• 摩尔折射率: 101.8598 cm^3
• 极化性: 39.62584 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.22
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3