4-(3,4-difluorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase编号: 204369
• 分子式: C21H13F2NO3
• 平均质量: 365.3296264
• 单一同位素质量: 365.08634972
• SMILES: c12c3CN(c4cc(c(cc4)F)F)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Fc1ccc(cc1F)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C21H13F2NO3/c22-17-7-5-12(9-18(17)23)24-10-16-19(26-11-24)8-6-14-13-3-1-2-4-15(13)21(25)27-20(14)16/h1-9H,10-11H2
• InChIKey: MINPXOMAGJLTKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-difluorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC传统名: 4-(3,4-difluorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

登记号

• PubChem SID: 164260279
• PubChem CID: 1768533

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.824153
• LogD (pH = 7.4): 4.824153
• Log P: 4.824153
• 摩尔折射率: 95.7168 cm^3
• 极化性: 36.786266 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds