14-cyclohexyl-10-(3,4-dihydroxyphenyl)-5,6-dihydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase编号: 227616
• 分子式: C24H21N3O6
• 平均质量: 447.44004
• 单一同位素质量: 447.14303541
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2cc(c(cc2)O)O)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc(cc1O)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCC1)ccc(c3O)O
• InChI: InChI=1S/C24H21N3O6/c28-14-8-6-11(10-16(14)30)17-18-23(27(26-24(18)32)12-4-2-1-3-5-12)25-19-13-7-9-15(29)20(31)21(13)33-22(17)19/h6-10,12,28-31H,1-5H2,(H,26,32)
• InChIKey: HCXRLWXXCGWTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclohexyl-10-(3,4-dihydroxyphenyl)-5,6-dihydroxy-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-12-one
• IUPAC传统名: 14-cyclohexyl-10-(3,4-dihydroxyphenyl)-5,6-dihydroxy-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-12-one

登记号

• PubChem SID: 164283526
• PubChem CID: 71754738

理论计算性质

• Acid pKa: 7.1143584
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 4.1612725
• LogD (pH = 7.4): 3.7044852
• Log P: 4.172631
• 摩尔折射率: 129.5917 cm^3
• 极化性: 48.26442 Å^3
• 极化表面积: 139.29 Å^2
• 可自由旋转的化学键: 2
• 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