14-cycloheptyl-10-(3,4-dimethoxyphenyl)-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: 227758
• 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)C1CCCCCC1)nc1c(c2c2cc(c(cc2)OC)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(ccc1OC)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCC1)ccc(c3O)O
• InChI: InChI=1S/C27H27N3O6/c1-34-18-12-9-14(13-19(18)35-2)20-21-26(30(29-27(21)33)15-7-5-3-4-6-8-15)28-22-16-10-11-17(31)23(32)24(16)36-25(20)22/h9-13,15,31-32H,3-8H2,1-2H3,(H,29,33)
• InChIKey: KMWUJKVGYUJROC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cycloheptyl-10-(3,4-dimethoxyphenyl)-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-cycloheptyl-10-(3,4-dimethoxyphenyl)-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: 164283668
• PubChem CID: 71754878

理论计算性质

• Acid pKa: 7.121556
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.897816
• LogD (pH = 7.4): 4.4542327
• Log P: 4.9089875
• 摩尔折射率: 143.1573 cm^3
• 极化性: 53.935135 Å^3
• 极化表面积: 117.29 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