N-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylacetamide

• ChemBase编号: 159377
• 分子式: C11H15NO3
• 平均质量: 209.2417
• 单一同位素质量: 209.10519335
• SMILES: c1(cccc(c1)[C@H](CN(C)C(=O)C)O)O
• Canonical SMILES: Oc1cccc(c1)[C@H](CN(C(=O)C)C)O
• InChI: InChI=1S/C11H15NO3/c1-8(13)12(2)7-11(15)9-4-3-5-10(14)6-9/h3-6,11,14-15H,7H2,1-2H3/t11-/m0/s1
• InChIKey: OSJFSDYUAXAPLF-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylacetamide
• IUPAC传统名: N-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylacetamide
• 别名: N-[2-Hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylacetamide; N-(m,β-Dihydroxyphenethyl)-N-methylacetamide; (R)-N-Acetyl Phenylephrine

登记号

• PubChem SID: 162253512
• PubChem CID: 3042015

理论计算性质

• Acid pKa: 9.3616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2075771
• LogD (pH = 7.4): 0.20294608
• Log P: 0.20763665
• 摩尔折射率: 56.8153 cm^3
• 极化性: 21.974771 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A186985

N-Acetyl derivative of R-Phenylephrine (P320640), used in the synthesis of Phenylephrine.

参考文献

• Wouters, I., et al.: J. Pharma. Biomed. Anal., 2, 481 (1984)