5-hydroxy-14-(propan-2-yl)-10-(2,3,4-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: 226896
• 分子式: C24H23N3O6
• 平均质量: 449.45592
• 单一同位素质量: 449.15868547
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2c(c(c(cc2)OC)OC)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1c(OC)c(OC)ccc1c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3)O
• InChI: InChI=1S/C24H23N3O6/c1-11(2)27-23-18(24(29)26-27)17(14-8-9-15(30-3)21(32-5)20(14)31-4)22-19(25-23)13-7-6-12(28)10-16(13)33-22/h6-11,28H,1-5H3,(H,26,29)
• InChIKey: LRDSWJYQYMXNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-14-(propan-2-yl)-10-(2,3,4-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-hydroxy-14-isopropyl-10-(2,3,4-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: 164282806
• PubChem CID: 71754043

理论计算性质

• Acid pKa: 9.009085
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.5841248
• LogD (pH = 7.4): 3.573942
• Log P: 3.5844254
• 摩尔折射率: 131.1918 cm^3
• 极化性: 49.21175 Å^3
• 极化表面积: 106.29 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