4-[5,6-dihydroxy-12-oxo-14-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-10-yl]benzoic acid

• ChemBase编号: 227730
• 分子式: C22H17N3O6
• 平均质量: 419.38688
• 单一同位素质量: 419.11173528
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2ccc(C(=O)O)cc2)oc2c1ccc(c2O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C22H17N3O6/c1-9(2)25-20-15(21(28)24-25)14(10-3-5-11(6-4-10)22(29)30)19-16(23-20)12-7-8-13(26)17(27)18(12)31-19/h3-9,26-27H,1-2H3,(H,24,28)(H,29,30)
• InChIKey: JKEVJYDGGRJPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5,6-dihydroxy-12-oxo-14-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-10-yl]benzoic acid
• IUPAC传统名: 4-{5,6-dihydroxy-14-isopropyl-12-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-10-yl}benzoic acid

登记号

• PubChem SID: 164283640
• PubChem CID: 71754851

理论计算性质

• Acid pKa: 3.9683745
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.8381476
• LogD (pH = 7.4): -0.23309785
• Log P: 3.1988935
• 摩尔折射率: 121.0393 cm^3
• 极化性: 44.586494 Å^3
• 极化表面积: 136.13 Å^2
• 可自由旋转的化学键: 3
• 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