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

• ChemBase编号: 188581
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C15H16N2O3/c1-2-16-14(19)11-13(18)10-7-3-5-9-6-4-8-17(12(9)10)15(11)20/h3,5,7,18H,2,4,6,8H2,1H3,(H,16,19)
• InChIKey: NWLDZKPMUQSIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-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-ethyl-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: 164244491
• PubChem CID: 54676092

理论计算性质

• Acid pKa: 6.318642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49160782
• LogD (pH = 7.4): -0.55536574
• Log P: 0.5529032
• 摩尔折射率: 75.7398 cm^3
• 极化性: 28.303123 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Rotamers (1:7)
• 分类: Rare Derivatives of Natural Compounds