14-cyclooctyl-10-(3,4-dihydroxyphenyl)-5-hydroxy-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: 226755
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc(c(cc2)O)O)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1ccc(c(c1)O)O)c(=O)[nH]n2C1CCCCCCC1
• InChI: InChI=1S/C26H25N3O5/c30-16-9-10-17-20(13-16)34-24-21(14-8-11-18(31)19(32)12-14)22-25(27-23(17)24)29(28-26(22)33)15-6-4-2-1-3-5-7-15/h8-13,15,30-32H,1-7H2,(H,28,33)
• InChIKey: TWNOMKYWBKMXGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-10-(3,4-dihydroxyphenyl)-5-hydroxy-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-cyclooctyl-10-(3,4-dihydroxyphenyl)-5-hydroxy-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: 164282665
• PubChem CID: 71753908

理论计算性质

• Acid pKa: 8.648009
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 5.3646145
• LogD (pH = 7.4): 5.341308
• Log P: 5.3653336
• 摩尔折射率: 136.8128 cm^3
• 极化性: 51.347507 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds