5,6-dihydroxy-14-(propan-2-yl)-10-[4-(propan-2-yloxy)phenyl]-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: 227518
• 分子式: C24H23N3O5
• 平均质量: 433.45652
• 单一同位素质量: 433.16377085
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2ccc(OC(C)C)cc2)oc2c1ccc(c2O)O
• Canonical SMILES: CC(Oc1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O)C
• InChI: InChI=1S/C24H23N3O5/c1-11(2)27-23-18(24(30)26-27)17(13-5-7-14(8-6-13)31-12(3)4)22-19(25-23)15-9-10-16(28)20(29)21(15)32-22/h5-12,28-29H,1-4H3,(H,26,30)
• InChIKey: AFTZQBLMDCEOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-14-(propan-2-yl)-10-[4-(propan-2-yloxy)phenyl]-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: 5,6-dihydroxy-10-(4-isopropoxyphenyl)-14-isopropyl-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: 164283428
• PubChem CID: 71754648

理论计算性质

• Acid pKa: 7.1215906
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.358205
• LogD (pH = 7.4): 3.914844
• Log P: 4.3695855
• 摩尔折射率: 129.4137 cm^3
• 极化性: 48.46743 Å^3
• 极化表面积: 108.06 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