5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

• ChemBase编号: 187611
• 分子式: C25H23N3O6
• 平均质量: 461.46662
• 单一同位素质量: 461.15868547
• SMILES: c12c(n(c(=O)n(c1=O)C)C)NC1=C(C2c2cc(c(c(c2)OC)OC)OC)C(=O)c2c1cccc2
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1C2=C(Nc3c1c(=O)n(c(=O)n3C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C25H23N3O6/c1-27-23-19(24(30)28(2)25(27)31)17(12-10-15(32-3)22(34-5)16(11-12)33-4)18-20(26-23)13-8-6-7-9-14(13)21(18)29/h6-11,17,26H,1-5H3
• InChIKey: SMIFXYAHAVCRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
• IUPAC传统名: 5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

登记号

• PubChem SID: 164243521
• PubChem CID: 2885989

理论计算性质

• Acid pKa: 9.790618
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5057913
• LogD (pH = 7.4): 1.5041047
• Log P: 1.5058684
• 摩尔折射率: 134.2675 cm^3
• 极化性: 46.943405 Å^3
• 极化表面积: 97.41 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