5-hydroxy-14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione

• ChemBase编号: 220985
• 分子式: C17H13NO6
• 平均质量: 327.28822
• 单一同位素质量: 327.07428714
• SMILES: N12C(=O)c3c(C1OC(=O)c1c2ccc(c1)O)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2OC(=O)c2c1ccc(c2)O
• InChI: InChI=1S/C17H13NO6/c1-22-12-6-4-9-13(14(12)23-2)15(20)18-11-5-3-8(19)7-10(11)17(21)24-16(9)18/h3-7,16,19H,1-2H3
• InChIKey: INISISOMHPJMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione
• IUPAC传统名: 5-hydroxy-14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione

登记号

• PubChem SID: 164276895
• PubChem CID: 42648712

理论计算性质

• Acid pKa: 8.533398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.018947
• LogD (pH = 7.4): 1.9887391
• Log P: 2.0193462
• 摩尔折射率: 82.9632 cm^3
• 极化性: 31.620049 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 2
• 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