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

• ChemBase编号: 188620
• 分子式: C19H16N2O4
• 平均质量: 336.34134
• 单一同位素质量: 336.111007
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C19H16N2O4/c22-13-7-2-6-12(10-13)20-18(24)15-17(23)14-8-1-4-11-5-3-9-21(16(11)14)19(15)25/h1-2,4,6-8,10,22-23H,3,5,9H2,(H,20,24)
• InChIKey: XREQWVFDAMYRLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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: 164244530
• PubChem CID: 54686427

理论计算性质

• Acid pKa: 5.805255
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7357022
• LogD (pH = 7.4): 0.3228282
• Log P: 1.9100983
• 摩尔折射率: 94.5305 cm^3
• 极化性: 34.80609 Å^3
• 极化表面积: 89.87 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

• 分类: Derivatives & analogs of Natural Compounds