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

• ChemBase编号: 189440
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C21H20N2O4/c1-27-16-10-3-2-6-14(16)12-22-20(25)17-19(24)15-9-4-7-13-8-5-11-23(18(13)15)21(17)26/h2-4,6-7,9-10,24H,5,8,11-12H2,1H3,(H,22,25)
• InChIKey: IYDJAAFFLXSYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(2-methoxyphenyl)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-[(2-methoxyphenyl)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: 164245350
• PubChem CID: 54685322

理论计算性质

• Acid pKa: 6.2405677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6904918
• LogD (pH = 7.4): 0.5835595
• Log P: 1.7628971
• 摩尔折射率: 102.067 cm^3
• 极化性: 38.561054 Å^3
• 极化表面积: 78.87 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