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

• ChemBase编号: 189280
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C14H14N2O3/c1-15-13(18)10-12(17)9-6-2-4-8-5-3-7-16(11(8)9)14(10)19/h2,4,6,17H,3,5,7H2,1H3,(H,15,18)
• InChIKey: MEKHLDSDOLTVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-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: 164245190
• PubChem CID: 54676926

理论计算性质

• Acid pKa: 6.260342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12666725
• LogD (pH = 7.4): -0.96518195
• Log P: 0.19609523
• 摩尔折射率: 70.9912 cm^3
• 极化性: 26.46778 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 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