2-{4-[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]phenoxy}acetic acid

• ChemBase编号: 227891
• 分子式: C23H19N3O6
• 平均质量: 433.41346
• 单一同位素质量: 433.12738534
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2ccc(OCC(=O)O)cc2)oc2c1ccc(c2)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3)O
• InChI: InChI=1S/C23H19N3O6/c1-11(2)26-22-19(23(30)25-26)18(12-3-6-14(7-4-12)31-10-17(28)29)21-20(24-22)15-8-5-13(27)9-16(15)32-21/h3-9,11,27H,10H2,1-2H3,(H,25,30)(H,28,29)
• InChIKey: FAMLLIZNDYSRAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[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]phenoxy}acetic acid
• IUPAC传统名: 4-{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}phenoxyacetic acid

登记号

• PubChem SID: 164283801
• PubChem CID: 71755010

理论计算性质

• Acid pKa: 4.111953
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.953835
• LogD (pH = 7.4): 0.26229525
• Log P: 3.206392
• 摩尔折射率: 124.35 cm^3
• 极化性: 46.51793 Å^3
• 极化表面积: 125.13 Å^2
• 可自由旋转的化学键: 5
• 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