14-cyclooctyl-5,6-dihydroxy-10-(4-hydroxy-3-methoxyphenyl)-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: 228211
• 分子式: C27H27N3O6
• 平均质量: 489.51978
• 单一同位素质量: 489.1899856
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc(c(cc2)O)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(ccc1O)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCCC1)ccc(c3O)O
• InChI: InChI=1S/C27H27N3O6/c1-35-19-13-14(9-11-17(19)31)20-21-26(30(29-27(21)34)15-7-5-3-2-4-6-8-15)28-22-16-10-12-18(32)23(33)24(16)36-25(20)22/h9-13,15,31-33H,2-8H2,1H3,(H,29,34)
• InChIKey: FQGVRCVFUHYMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-5,6-dihydroxy-10-(4-hydroxy-3-methoxyphenyl)-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-5,6-dihydroxy-10-(4-hydroxy-3-methoxyphenyl)-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: 164284121
• PubChem CID: 71755326

理论计算性质

• Acid pKa: 7.119525
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 5.196432
• LogD (pH = 7.4): 4.749122
• Log P: 5.207662
• 摩尔折射率: 143.276 cm^3
• 极化性: 53.862736 Å^3
• 极化表面积: 128.29 Å^2
• 可自由旋转的化学键: 3
• 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