2-{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]-2-methoxyphenoxy}acetic acid

• ChemBase编号: 228015
• 分子式: C24H21N3O8
• 平均质量: 479.43884
• 单一同位素质量: 479.13286465
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(c(OCC(=O)O)cc2)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(ccc1OCC(=O)O)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C24H21N3O8/c1-10(2)27-23-18(24(32)26-27)17(11-4-7-14(15(8-11)33-3)34-9-16(29)30)22-19(25-23)12-5-6-13(28)20(31)21(12)35-22/h4-8,10,28,31H,9H2,1-3H3,(H,26,32)(H,29,30)
• InChIKey: UPHZXQRAYWSQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{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]-2-methoxyphenoxy}acetic 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}-2-methoxyphenoxyacetic acid

登记号

• PubChem SID: 164283925
• PubChem CID: 71755134

理论计算性质

• Acid pKa: 4.038058
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 1.3838711
• LogD (pH = 7.4): -0.7040767
• Log P: 2.6288161
• 摩尔折射率: 132.7941 cm^3
• 极化性: 49.666954 Å^3
• 极化表面积: 154.59 Å^2
• 可自由旋转的化学键: 6
• 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