4-(4-bromo-2-fluorophenyl)-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: 204715
• 分子式: C21H13BrFNO3
• 平均质量: 426.2352232
• 单一同位素质量: 425.0062835
• SMILES: c12c3CN(c4c(cc(cc4)Br)F)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Brc1ccc(c(c1)F)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C21H13BrFNO3/c22-12-5-7-18(17(23)9-12)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: NSGLOICXQVBRPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-bromo-2-fluorophenyl)-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-(4-bromo-2-fluorophenyl)-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: 164260625
• PubChem CID: 1770135

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.450204
• LogD (pH = 7.4): 5.450204
• Log P: 5.450204
• 摩尔折射率: 103.1232 cm^3
• 极化性: 39.87066 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds