5,6-dihydroxy-14-(propan-2-yl)-10-(2,4,5-trimethoxyphenyl)-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: 227685
• 分子式: C24H23N3O7
• 平均质量: 465.45532
• 单一同位素质量: 465.15360009
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2c(cc(c(c2)OC)OC)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(OC)c(cc1c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O)OC
• InChI: InChI=1S/C24H23N3O7/c1-10(2)27-23-18(24(30)26-27)17(12-8-15(32-4)16(33-5)9-14(12)31-3)22-19(25-23)11-6-7-13(28)20(29)21(11)34-22/h6-10,28-29H,1-5H3,(H,26,30)
• InChIKey: GZZYGLKOGVGFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-14-(propan-2-yl)-10-(2,4,5-trimethoxyphenyl)-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-14-isopropyl-10-(2,4,5-trimethoxyphenyl)-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: 164283595
• PubChem CID: 71754808

理论计算性质

• Acid pKa: 7.1196375
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 3.27025
• LogD (pH = 7.4): 2.824908
• Log P: 3.2808602
• 摩尔折射率: 133.1727 cm^3
• 极化性: 49.819515 Å^3
• 极化表面积: 126.52 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