3,4,5-trihydroxy-N-(2-hydroxyethyl)benzamide

• ChemBase编号: 109684
• 分子式: C9H11NO5
• 平均质量: 213.18734
• 单一同位素质量: 213.06372246
• SMILES: OCCNC(=O)c1cc(O)c(O)c(O)c1
• Canonical SMILES: OCCNC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C9H11NO5/c11-2-1-10-9(15)5-3-6(12)8(14)7(13)4-5/h3-4,11-14H,1-2H2,(H,10,15)
• InChIKey: PRNWTKPIVXQWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trihydroxy-N-(2-hydroxyethyl)benzamide
• IUPAC传统名: 3,4,5-trihydroxy-N-(2-hydroxyethyl)benzamide
• 别名: GALLIC ACID ETHANOLAMIDE; N-(β-HYDROXYETHYL)GALLAMIDE

登记号

• PubChem SID: 162106306
• PubChem CID: 3442933

理论计算性质

• Acid pKa: 8.0264635
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -0.55451626
• LogD (pH = 7.4): -0.64462006
• Log P: -0.5532358
• 摩尔折射率: 52.2681 cm^3
• 极化性: 19.436802 Å^3
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05213601

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05212193

MP Biomedicals Rare Chemical collection