2-(4-ethoxyphenyl)-17-hydroxy-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11(16),12,14-hexaene-4,6-dione

• ChemBase编号: 187462
• 分子式: C24H21N3O4
• 平均质量: 415.44124
• 单一同位素质量: 415.15320617
• SMILES: c12c(c(=O)n(c(=O)n1C)C)C(C1=C(c3c(C1=N2)cccc3)O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1C2=C(O)c3c(C2=Nc2c1c(=O)n(C)c(=O)n2C)cccc3
• InChI: InChI=1S/C24H21N3O4/c1-4-31-14-11-9-13(10-12-14)17-18-20(15-7-5-6-8-16(15)21(18)28)25-22-19(17)23(29)27(3)24(30)26(22)2/h5-12,17,28H,4H2,1-3H3
• InChIKey: QPCMKGGXRUVGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-17-hydroxy-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(17),3(8),9,11(16),12,14-hexaene-4,6-dione
• IUPAC传统名: 2-(4-ethoxyphenyl)-17-hydroxy-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(17),3(8),9,11(16),12,14-hexaene-4,6-dione

登记号

• PubChem SID: 164243372
• PubChem CID: 3786112

理论计算性质

• Acid pKa: 8.096523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.603286
• LogD (pH = 7.4): 2.5390465
• Log P: 2.618957
• 摩尔折射率: 126.6114 cm^3
• 极化性: 43.847702 Å^3
• 极化表面积: 82.44 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