14-cycloheptyl-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: 227705
• 分子式: C25H23N3O5
• 平均质量: 445.46722
• 单一同位素质量: 445.16377085
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2ccc(cc2)O)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc(cc1)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C1CCCCCC1
• InChI: InChI=1S/C25H23N3O5/c29-15-9-7-13(8-10-15)18-19-24(28(27-25(19)32)14-5-3-1-2-4-6-14)26-20-16-11-12-17(30)21(31)22(16)33-23(18)20/h7-12,14,29-31H,1-6H2,(H,27,32)
• InChIKey: NRGWQRDAWNYZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cycloheptyl-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-cycloheptyl-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: 164283615
• PubChem CID: 71754828

理论计算性质

• Acid pKa: 7.1195455
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 4.9093285
• LogD (pH = 7.4): 4.4622035
• Log P: 4.920765
• 摩尔折射率: 132.2118 cm^3
• 极化性: 49.505955 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