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

• ChemBase编号: 188966
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C16H18N2O3/c1-2-8-17-15(20)12-14(19)11-7-3-5-10-6-4-9-18(13(10)11)16(12)21/h3,5,7,19H,2,4,6,8-9H2,1H3,(H,17,20)
• InChIKey: FIIVHHIQKMMUBG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244876
• PubChem CID: 54686430

理论计算性质

• Acid pKa: 6.3737035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0209862
• LogD (pH = 7.4): 0.016834768
• Log P: 1.0754256
• 摩尔折射率: 80.2638 cm^3
• 极化性: 30.1397 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 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