10-bromo-16-(hexylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase编号: 185611
• 分子式: C23H23BrN2O2
• 平均质量: 439.34492
• 单一同位素质量: 438.09428999
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)c(cc3)Br)C)NCCCCCC
• Canonical SMILES: CCCCCCNc1c2c3ccccc3c(=O)c3c2c(n(c1=O)C)ccc3Br
• InChI: InChI=1S/C23H23BrN2O2/c1-3-4-5-8-13-25-21-18-14-9-6-7-10-15(14)22(27)19-16(24)11-12-17(20(18)19)26(2)23(21)28/h6-7,9-12,25H,3-5,8,13H2,1-2H3
• InChIKey: UENHGCBIMUIUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-bromo-16-(hexylamino)-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC传统名: 10-bromo-16-(hexylamino)-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

登记号

• PubChem SID: 164241521
• PubChem CID: 1720575

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.910832
• LogD (pH = 7.4): 4.9108777
• Log P: 4.910878
• 摩尔折射率: 125.5632 cm^3
• 极化性: 43.778294 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 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