butyl 4-{4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-amido}benzoate

• ChemBase编号: 189071
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)Nc1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C24H24N2O5/c1-2-3-14-31-24(30)16-9-11-17(12-10-16)25-22(28)19-21(27)18-8-4-6-15-7-5-13-26(20(15)18)23(19)29/h4,6,8-12,27H,2-3,5,7,13-14H2,1H3,(H,25,28)
• InChIKey: PJNDYLLWJBSWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 4-{4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-amido}benzoate
• IUPAC传统名: butyl 4-{4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-amido}benzoate

登记号

• PubChem SID: 164244981
• PubChem CID: 54686433

理论计算性质

• Acid pKa: 5.6294293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3003967
• LogD (pH = 7.4): 1.7995183
• Log P: 3.5410397
• 摩尔折射率: 118.4485 cm^3
• 极化性: 44.145058 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 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