4-(4-bromo-2-methylphenyl)-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: 206697
• 分子式: C22H16BrNO3
• 平均质量: 422.27134
• 单一同位素质量: 421.03135538
• SMILES: c12c3CN(c4c(cc(cc4)Br)C)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Brc1ccc(c(c1)C)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C22H16BrNO3/c1-13-10-14(23)6-8-19(13)24-11-18-20(26-12-24)9-7-16-15-4-2-3-5-17(15)22(25)27-21(16)18/h2-10H,11-12H2,1H3
• InChIKey: FWFJVMNVAOZTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-bromo-2-methylphenyl)-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-methylphenyl)-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: 164262607
• PubChem CID: 1776909

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8209233
• LogD (pH = 7.4): 5.8209233
• Log P: 5.8209233
• 摩尔折射率: 107.948 cm^3
• 极化性: 41.90314 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