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: 185823
• 分子式: C17H11NO3
• 平均质量: 277.27414
• 单一同位素质量: 277.07389322
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)ccc3)C)O
• Canonical SMILES: O=c1c2ccccc2c2c3c1cccc3n(c(=O)c2O)C
• InChI: InChI=1S/C17H11NO3/c1-18-12-8-4-7-11-13(12)14(16(20)17(18)21)9-5-2-3-6-10(9)15(11)19/h2-8,20H,1H3
• InChIKey: MHNRWBVQVQHXRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 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: 164241733
• PubChem CID: 5409668

理论计算性质

• Acid pKa: 5.9278855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9959569
• LogD (pH = 7.4): 0.65096146
• Log P: 2.1336899
• 摩尔折射率: 88.4327 cm^3
• 极化性: 29.514315 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