3-[(2H5)phenylcarbamoyl]propanoic acid

• ChemBase编号: 160712
• 分子式: C10H11NO3
• 平均质量: 193.19924
• 单一同位素质量: 193.07389322
• SMILES: c1cccc(c1)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
• InChIKey: KTFGFGGLCMGYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(^2H₅)phenylcarbamoyl]propanoic acid
• IUPAC传统名: 3-[(^2H₅)phenylcarbamoyl]propanoic acid
• 别名: N-Phenyl-d5-succinamic Acid; Butanedioic Acid Anilide-d5; 4-Oxo-4-(phenyl-d5-amino)-butanoic Acid; 4-Anilino-4-oxobutanoic Acid-d5

登记号

• CAS号: 840529-98-8
• PubChem SID: 162254847
• PubChem CID: 45038175

理论计算性质

• Acid pKa: 4.269064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21773499
• LogD (pH = 7.4): -1.9494791
• Log P: 1.0358189
• 摩尔折射率: 51.8143 cm^3
• 极化性: 19.454891 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A663952

The labelled metabolite (MII) of Suberoylanilide Hydroxamic Acid (S688700).

参考文献

• Sun, W.S., et al.: J. Med. Chem., 46, 5619 (2003)