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

• ChemBase编号: 497286
• 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)c1c(F)cccc1
• Canonical SMILES: COc1c(nccc1OC)CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H20FN3O3/c1-25-18-7-9-22-16(20(18)26-2)12-24-10-8-17-14(11-24)19(23-27-17)13-5-3-4-6-15(13)21/h3-7,9H,8,10-12H2,1-2H3
• InChIKey: FKADQQITOOFLHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3,4-dimethoxypyridine
• IUPAC传统名: 2-{[3-(2-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-(2-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): 1.9826298
• LogD (pH = 7.4): 2.4480848
• Log P: 2.4590838
• 摩尔折射率: 99.1807 cm^3
• 极化性: 38.74039 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: 2.5
• LOG S: -3.02
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5