2-{5-[5-hydroxy-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: 227499
• 分子式: C24H21N3O7
• 平均质量: 463.43944
• 单一同位素质量: 463.13795003
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(OCC(=O)O)c(cc2)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3)O
• InChI: InChI=1S/C24H21N3O7/c1-11(2)27-23-20(24(31)26-27)19(12-4-7-15(32-3)17(8-12)33-10-18(29)30)22-21(25-23)14-6-5-13(28)9-16(14)34-22/h4-9,11,28H,10H2,1-3H3,(H,26,31)(H,29,30)
• InChIKey: QCGCWWSETWORIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-hydroxy-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: 5-{5-hydroxy-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: 164283409
• PubChem CID: 71754630

理论计算性质

• Acid pKa: 4.020744
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.7115942
• LogD (pH = 7.4): 0.051564023
• Log P: 3.0614984
• 摩尔折射率: 130.8132 cm^3
• 极化性: 49.04288 Å^3
• 极化表面积: 134.36 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