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

• ChemBase编号: 322494
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c12c(noc1CCN(C2)Cc1c(c(c(cn1)C)OC)C)c1cc(F)ccc1
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O2/c1-13-10-23-18(14(2)21(13)26-3)12-25-8-7-19-17(11-25)20(24-27-19)15-5-4-6-16(22)9-15/h4-6,9-10H,7-8,11-12H2,1-3H3
• InChIKey: XYOKHBOJMSLXIE-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}-4-methoxy-3,5-dimethylpyridine
• IUPAC传统名: 2-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4-methoxy-3,5-dimethylpyridine
• 别名: 3-(3-fluorophenyl)-5-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-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): 2.4026766
• LogD (pH = 7.4): 3.536412
• Log P: 3.6435978
• 摩尔折射率: 102.7999 cm^3
• 极化性: 39.734737 Å^3
• 极化表面积: 51.39 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: 2.69
• LOG S: -3.17
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4