10-bromo-16-hydroxy-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: 185782
• 分子式: C17H10BrNO3
• 平均质量: 356.1702
• 单一同位素质量: 354.98440519
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)c(cc3)Br)C)O
• Canonical SMILES: Brc1ccc2c3c1c(=O)c1ccccc1c3c(c(=O)n2C)O
• InChI: InChI=1S/C17H10BrNO3/c1-19-11-7-6-10(18)13-14(11)12(16(21)17(19)22)8-4-2-3-5-9(8)15(13)20/h2-7,21H,1H3
• InChIKey: LFVYIQWLDFNUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-bromo-16-hydroxy-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-hydroxy-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: 164241692
• PubChem CID: 5440202

理论计算性质

• Acid pKa: 5.4924383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5977454
• LogD (pH = 7.4): 0.99979085
• Log P: 2.9024425
• 摩尔折射率: 96.0555 cm^3
• 极化性: 32.30738 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 0
• 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