propyl 4-{9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-amido}benzoate

• ChemBase编号: 190863
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)Nc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C22H20N2O5/c1-2-12-29-22(28)14-6-8-15(9-7-14)23-20(26)17-19(25)16-5-3-4-13-10-11-24(18(13)16)21(17)27/h3-9,25H,2,10-12H2,1H3,(H,23,26)
• InChIKey: LOFZUGRBLOZBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-{9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-amido}benzoate
• IUPAC传统名: propyl 4-{9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-amido}benzoate

登记号

• PubChem SID: 164246773
• PubChem CID: 54678679

理论计算性质

• Acid pKa: 5.568169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3841696
• LogD (pH = 7.4): 0.8553266
• Log P: 2.6519022
• 摩尔折射率: 109.2465 cm^3
• 极化性: 40.47141 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 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