14-cyclohexyl-5-hydroxy-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: 226769
• 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)C1CCCCC1)nc1c(c2c2cc(c(cc2)O)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(ccc1O)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1)O)C1CCCCC1
• InChI: InChI=1S/C25H23N3O5/c1-32-19-11-13(7-10-17(19)30)20-21-24(28(27-25(21)31)14-5-3-2-4-6-14)26-22-16-9-8-15(29)12-18(16)33-23(20)22/h7-12,14,29-30H,2-6H2,1H3,(H,27,31)
• InChIKey: YHCCSHJYZSRRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclohexyl-5-hydroxy-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-cyclohexyl-5-hydroxy-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: 164282679
• PubChem CID: 71753921

理论计算性质

• Acid pKa: 8.874186
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.6214976
• LogD (pH = 7.4): 4.607757
• Log P: 4.6220903
• 摩尔折射率: 132.0931 cm^3
• 极化性: 49.57656 Å^3
• 极化表面积: 108.06 Å^2
• 可自由旋转的化学键: 3
• 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