4-(3-bromophenyl)-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: 205642
• 分子式: C21H14BrNO3
• 平均质量: 408.24476
• 单一同位素质量: 407.01570531
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)cccc2)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C21H14BrNO3/c22-13-4-3-5-14(10-13)23-11-18-19(25-12-23)9-8-16-15-6-1-2-7-17(15)21(24)26-20(16)18/h1-10H,11-12H2
• InChIKey: GUCIAZUOQBQBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-bromophenyl)-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-bromophenyl)-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: 164261552
• PubChem CID: 1774427

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.307502
• LogD (pH = 7.4): 5.307502
• Log P: 5.307502
• 摩尔折射率: 102.9068 cm^3
• 极化性: 40.143135 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