propyl 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: 188676
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)Nc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C23H22N2O5/c1-2-13-30-23(29)15-8-10-16(11-9-15)24-21(27)18-20(26)17-7-3-5-14-6-4-12-25(19(14)17)22(18)28/h3,5,7-11,26H,2,4,6,12-13H2,1H3,(H,24,27)
• InChIKey: RDNFLBBBUYNDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 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: propyl 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: 164244586
• PubChem CID: 54676175

理论计算性质

• Acid pKa: 5.62943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8558283
• LogD (pH = 7.4): 1.3549501
• Log P: 3.096471
• 摩尔折射率: 113.8475 cm^3
• 极化性: 42.307934 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