14-cyclohexyl-10-(3,4-dihydroxy-5-methoxyphenyl)-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: 227785
• 分子式: C25H23N3O7
• 平均质量: 477.46602
• 单一同位素质量: 477.15360009
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2cc(c(c(c2)OC)O)O)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(cc(c1O)O)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C1CCCCC1
• InChI: InChI=1S/C25H23N3O7/c1-34-16-10-11(9-15(30)20(16)31)17-18-24(28(27-25(18)33)12-5-3-2-4-6-12)26-19-13-7-8-14(29)21(32)22(13)35-23(17)19/h7-10,12,29-32H,2-6H2,1H3,(H,27,33)
• InChIKey: COHQBDIUHAYPNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclohexyl-10-(3,4-dihydroxy-5-methoxyphenyl)-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-cyclohexyl-10-(3,4-dihydroxy-5-methoxyphenyl)-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: 164283695
• PubChem CID: 71754905

理论计算性质

• Acid pKa: 7.1178675
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 4.0038576
• LogD (pH = 7.4): 3.5533545
• Log P: 4.01496
• 摩尔折射率: 136.0549 cm^3
• 极化性: 50.78891 Å^3
• 极化表面积: 148.52 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