4-hydroxy-2-oxo-N-pentyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

• ChemBase编号: 189372
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCCCC
• Canonical SMILES: CCCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C18H22N2O3/c1-2-3-4-10-19-17(22)14-16(21)13-9-5-7-12-8-6-11-20(15(12)13)18(14)23/h5,7,9,21H,2-4,6,8,10-11H2,1H3,(H,19,22)
• InChIKey: YRFSSMHNFATQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-oxo-N-pentyl-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC传统名: 4-hydroxy-2-oxo-N-pentyl-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide

登记号

• PubChem SID: 164245282
• PubChem CID: 54682319

理论计算性质

• Acid pKa: 6.4695644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9203763
• LogD (pH = 7.4): 0.99136907
• Log P: 1.9645629
• 摩尔折射率: 89.4658 cm^3
• 极化性: 33.81584 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 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