2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-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: 185523
• 分子式: C24H21N3O4
• 平均质量: 415.44124
• 单一同位素质量: 415.15320617
• SMILES: c12c(n(c(=O)n(c1=O)C)C)NC1=C(C2c2cc(c(c(c2)C)O)C)C(=O)c2c1cccc2
• Canonical SMILES: Cc1cc(cc(c1O)C)C1C2=C(Nc3c1c(=O)n(c(=O)n3C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C24H21N3O4/c1-11-9-13(10-12(2)20(11)28)16-17-19(14-7-5-6-8-15(14)21(17)29)25-22-18(16)23(30)27(4)24(31)26(22)3/h5-10,16,25,28H,1-4H3
• InChIKey: HMGYBDGQUUNHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-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: 2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-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: 164241433
• PubChem CID: 4130107

理论计算性质

• Acid pKa: 9.981115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.702087
• LogD (pH = 7.4): 2.7010243
• Log P: 2.7021596
• 摩尔折射率: 126.9412 cm^3
• 极化性: 43.48724 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds