5-hydroxy-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: 221217
• 分子式: C15H9NO4
• 平均质量: 267.23626
• 单一同位素质量: 267.05315777
• SMILES: N12C(OC(=O)c3c2ccc(c3)O)c2c(C1=O)cccc2
• Canonical SMILES: Oc1ccc2c(c1)C(=O)OC1N2C(=O)c2c1cccc2
• InChI: InChI=1S/C15H9NO4/c17-8-5-6-12-11(7-8)15(19)20-14-10-4-2-1-3-9(10)13(18)16(12)14/h1-7,14,17H
• InChIKey: OWYQQERQSHBPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-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-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: 164277127
• PubChem CID: 42648751

理论计算性质

• Acid pKa: 8.53778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3342936
• LogD (pH = 7.4): 2.304378
• Log P: 2.3346887
• 摩尔折射率: 70.0368 cm^3
• 极化性: 26.52445 Å^3
• 极化表面积: 66.84 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