4-{14-cyclohexyl-5,6-dihydroxy-12-oxo-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: 227402
• 分子式: C25H21N3O6
• 平均质量: 459.45074
• 单一同位素质量: 459.14303541
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2ccc(C(=O)O)cc2)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc2c(c1O)oc1c2nc2c(c1c1ccc(cc1)C(=O)O)c(=O)[nH]n2C1CCCCC1
• InChI: InChI=1S/C25H21N3O6/c29-16-11-10-15-19-22(34-21(15)20(16)30)17(12-6-8-13(9-7-12)25(32)33)18-23(26-19)28(27-24(18)31)14-4-2-1-3-5-14/h6-11,14,29-30H,1-5H2,(H,27,31)(H,32,33)
• InChIKey: HDAWWMKRVPCXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{14-cyclohexyl-5,6-dihydroxy-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
• IUPAC传统名: 4-{14-cyclohexyl-5,6-dihydroxy-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: 164283312
• PubChem CID: 71754531

理论计算性质

• Acid pKa: 3.9681175
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.8640392
• LogD (pH = 7.4): 0.7927915
• Log P: 4.226283
• 摩尔折射率: 132.8861 cm^3
• 极化性: 49.38191 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