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

• ChemBase编号: 541249
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c12c(noc1CCN(C2)C1CCN(C(=O)OCC)CC1)c1c(F)cccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H24FN3O3/c1-2-26-20(25)23-10-7-14(8-11-23)24-12-9-18-16(13-24)19(22-27-18)15-5-3-4-6-17(15)21/h3-6,14H,2,7-13H2,1H3
• InChIKey: WQRGWCACZAODDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.05573527
• LogD (pH = 7.4): 1.8039522
• Log P: 2.4159534
• 摩尔折射率: 100.4153 cm^3
• 极化性: 39.08362 Å^3
• 极化表面积: 58.81 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: 2.81
• LOG S: -4.39
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 2