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

• ChemBase编号: 188957
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C17H20N2O3/c1-2-3-9-18-16(21)13-15(20)12-8-4-6-11-7-5-10-19(14(11)12)17(13)22/h4,6,8,20H,2-3,5,7,9-10H2,1H3,(H,18,21)
• InChIKey: GPRBCSAPOLEMES-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244867
• PubChem CID: 54677774

理论计算性质

• Acid pKa: 6.423851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4711698
• LogD (pH = 7.4): 0.5062687
• Log P: 1.5199943
• 摩尔折射率: 84.8648 cm^3
• 极化性: 31.977322 Å^3
• 极化表面积: 69.64 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