14-cycloheptyl-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: 227789
• 分子式: C25H23N3O6
• 平均质量: 461.46662
• 单一同位素质量: 461.15868547
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2cc(c(cc2)O)O)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc(cc1O)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCC1)ccc(c3O)O
• InChI: InChI=1S/C25H23N3O6/c29-15-9-7-12(11-17(15)31)18-19-24(28(27-25(19)33)13-5-3-1-2-4-6-13)26-20-14-8-10-16(30)21(32)22(14)34-23(18)20/h7-11,13,29-32H,1-6H2,(H,27,33)
• InChIKey: HGXYYNAXCDJJLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cycloheptyl-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-cycloheptyl-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: 164283699
• PubChem CID: 71754909

理论计算性质

• Acid pKa: 7.1143584
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 4.605841
• LogD (pH = 7.4): 4.149054
• Log P: 4.6171994
• 摩尔折射率: 134.1927 cm^3
• 极化性: 50.106094 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