5-{5-[(dipropylamino)methyl]-1,3-oxazol-2-yl}-12-fluoro-8-methyl-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-9-one

• ChemBase编号: 129287
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: CCCN(Cc1cnc(c2c3CN(C(=O)c4c(ccc(F)c4)n3cn2)C)o1)CCC
• Canonical SMILES: CCCN(Cc1cnc(o1)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)F)CCC
• InChI: InChI=1S/C22H26FN5O2/c1-4-8-27(9-5-2)12-16-11-24-21(30-16)20-19-13-26(3)22(29)17-10-15(23)6-7-18(17)28(19)14-25-20/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3
• InChIKey: YKKLHEHNUYCLQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(dipropylamino)methyl]-1,3-oxazol-2-yl}-12-fluoro-8-methyl-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,11,13-pentaen-9-one
• IUPAC传统名: 5-{5-[(dipropylamino)methyl]-1,3-oxazol-2-yl}-12-fluoro-8-methyl-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,11,13-pentaen-9-one
• 别名: Ro48-8684

登记号

• PubChem SID: 162223581
• PubChem CID: 9866317
• 维基百科标题: Ro48-8684

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6898026
• LogD (pH = 7.4): -0.039847393
• Log P: 1.7901
• 摩尔折射率: 133.9311 cm^3
• 极化性: 43.549862 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true