14-cyclohexyl-5,6-dihydroxy-10-(4-hydroxyphenyl)-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: 227759
• 分子式: C24H21N3O5
• 平均质量: 431.44064
• 单一同位素质量: 431.14812079
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2ccc(cc2)O)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc(cc1)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C1CCCCC1
• InChI: InChI=1S/C24H21N3O5/c28-14-8-6-12(7-9-14)17-18-23(27(26-24(18)31)13-4-2-1-3-5-13)25-19-15-10-11-16(29)20(30)21(15)32-22(17)19/h6-11,13,28-30H,1-5H2,(H,26,31)
• InChIKey: HQPIQJGNHPIKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclohexyl-5,6-dihydroxy-10-(4-hydroxyphenyl)-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-5,6-dihydroxy-10-(4-hydroxyphenyl)-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: 164283669
• PubChem CID: 71754879

理论计算性质

• Acid pKa: 7.1195455
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 4.46476
• LogD (pH = 7.4): 4.017635
• Log P: 4.4761963
• 摩尔折射率: 127.6108 cm^3
• 极化性: 47.662407 Å^3
• 极化表面积: 119.06 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