methyl 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}benzoate

• ChemBase编号: 227954
• 分子式: C26H23N3O6
• 平均质量: 473.47732
• 单一同位素质量: 473.15868547
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2ccc(C(=O)OC)cc2)oc2c1ccc(c2O)O
• Canonical SMILES: COC(=O)c1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCC1)ccc(c3O)O
• InChI: InChI=1S/C26H23N3O6/c1-34-26(33)14-9-7-13(8-10-14)18-19-24(29(28-25(19)32)15-5-3-2-4-6-15)27-20-16-11-12-17(30)21(31)22(16)35-23(18)20/h7-12,15,30-31H,2-6H2,1H3,(H,28,32)
• InChIKey: QCLXCJQFMPKCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 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}benzoate
• IUPAC传统名: methyl 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}benzoate

登记号

• PubChem SID: 164283864
• PubChem CID: 71755074

理论计算性质

• Acid pKa: 7.121639
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.7724414
• LogD (pH = 7.4): 4.328552
• Log P: 4.7832384
• 摩尔折射率: 137.6552 cm^3
• 极化性: 51.47801 Å^3
• 极化表面积: 125.13 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