3-{5-[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]furan-2-yl}benzoic acid

• ChemBase编号: 227983
• 分子式: C26H19N3O7
• 平均质量: 485.44496
• 单一同位素质量: 485.12229996
• SMILES: c12c(n([nH]c2=O)C(C)C)nc2c(c1c1oc(cc1)c1cc(C(=O)O)ccc1)oc1c2ccc(c1O)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccc(o1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C26H19N3O7/c1-11(2)29-24-19(25(32)28-29)18(23-20(27-24)14-6-7-15(30)21(31)22(14)36-23)17-9-8-16(35-17)12-4-3-5-13(10-12)26(33)34/h3-11,30-31H,1-2H3,(H,28,32)(H,33,34)
• InChIKey: RRZMDCPJYFEGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[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]furan-2-yl}benzoic acid
• IUPAC传统名: 3-(5-{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}furan-2-yl)benzoic acid

登记号

• PubChem SID: 164283893
• PubChem CID: 71755102

理论计算性质

• Acid pKa: 3.9480383
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.4671388
• LogD (pH = 7.4): 0.38228258
• Log P: 4.03893
• 摩尔折射率: 138.4439 cm^3
• 极化性: 52.414104 Å^3
• 极化表面积: 149.27 Å^2
• 可自由旋转的化学键: 4
• 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