4-{2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}morpholine

• ChemBase编号: 474508
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c12c(noc1CCN(C2)CCN1CCOCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CCN1CCOCC1)CC2
• InChI: InChI=1S/C18H22FN3O2/c19-16-4-2-1-3-14(16)18-15-13-22(6-5-17(15)24-20-18)8-7-21-9-11-23-12-10-21/h1-4H,5-13H2
• InChIKey: LRXMGSDEYBTQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}morpholine
• 别名: 3-(2-fluorophenyl)-5-(2-morpholin-4-ylethyl)-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): -0.36842093
• LogD (pH = 7.4): 1.3851924
• Log P: 1.9862978
• 摩尔折射率: 91.4144 cm^3
• 极化性: 35.700386 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.19
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4