9-(4-bromophenyl)-15,16-dimethoxy-1,8-diazatetracyclo[9.7.0.02,7.012,17]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one

• ChemBase编号: 181676
• 分子式: C24H19BrN2O3
• 平均质量: 463.32326
• 单一同位素质量: 462.05790448
• SMILES: N12C(=O)c3c(C1CC(=Nc1c2cccc1)c1ccc(cc1)Br)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2CC(=Nc2c1cccc2)c1ccc(cc1)Br
• InChI: InChI=1S/C24H19BrN2O3/c1-29-21-12-11-16-20-13-18(14-7-9-15(25)10-8-14)26-17-5-3-4-6-19(17)27(20)24(28)22(16)23(21)30-2/h3-12,20H,13H2,1-2H3
• InChIKey: JMBQVJAYKOJXCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-bromophenyl)-15,16-dimethoxy-1,8-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one
• IUPAC传统名: 9-(4-bromophenyl)-15,16-dimethoxy-1,8-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one

登记号

• PubChem SID: 164237586
• PubChem CID: 3131564

理论计算性质

• Acid pKa: 14.17217
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8513374
• LogD (pH = 7.4): 4.851349
• Log P: 4.851349
• 摩尔折射率: 120.7701 cm^3
• 极化性: 45.04406 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 3
• 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