methyl 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: 188599
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C21H18N2O5/c1-28-21(27)13-7-9-14(10-8-13)22-19(25)16-18(24)15-6-2-4-12-5-3-11-23(17(12)15)20(16)26/h2,4,6-10,24H,3,5,11H2,1H3,(H,22,25)
• InChIKey: BASZDTQMIDQKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 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: methyl 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: 164244509
• PubChem CID: 54677409

理论计算性质

• Acid pKa: 5.6296196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9765787
• LogD (pH = 7.4): 0.4757913
• Log P: 2.2171407
• 摩尔折射率: 104.5749 cm^3
• 极化性: 38.636127 Å^3
• 极化表面积: 95.94 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