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

• ChemBase编号: 745497
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c12c(noc1CCN(C2)Cc1c(c(ccn1)OC)OC)c1cc(F)ccc1
• Canonical SMILES: COc1c(nccc1OC)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O3/c1-25-18-6-8-22-16(20(18)26-2)12-24-9-7-17-15(11-24)19(23-27-17)13-4-3-5-14(21)10-13/h3-6,8,10H,7,9,11-12H2,1-2H3
• InChIKey: IFPBZDFCKFNRHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3,4-dimethoxypyridine
• IUPAC传统名: 2-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3,4-dimethoxypyridine
• 别名: 5-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8626168
• LogD (pH = 7.4): 2.4429276
• Log P: 2.4590838
• 摩尔折射率: 99.1807 cm^3
• 极化性: 38.73462 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.61
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5