4-{5-chloro-2-[2-methyl-4-(2-methylbenzamido)benzamido]phenyl}-4-hydroxybutanoic acid

• ChemBase编号: 178729
• 分子式: C26H25ClN2O5
• 平均质量: 480.9401
• 单一同位素质量: 480.14519959
• SMILES: c1(ccccc1C)C(=O)Nc1ccc(c(c1)C)C(=O)Nc1c(cc(cc1)Cl)C(CCC(=O)O)O
• Canonical SMILES: OC(=O)CCC(c1cc(Cl)ccc1NC(=O)c1ccc(cc1C)NC(=O)c1ccccc1C)O
• InChI: InChI=1S/C26H25ClN2O5/c1-15-5-3-4-6-19(15)25(33)28-18-8-9-20(16(2)13-18)26(34)29-22-10-7-17(27)14-21(22)23(30)11-12-24(31)32/h3-10,13-14,23,30H,11-12H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)
• InChIKey: AJMZAIPORREFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-chloro-2-[2-methyl-4-(2-methylbenzamido)benzamido]phenyl}-4-hydroxybutanoic acid
• IUPAC传统名: 4-{5-chloro-2-[2-methyl-4-(2-methylbenzamido)benzamido]phenyl}-4-hydroxybutanoic acid
• 别名: 2-[[4-[(2-methylbenzoyl)amino]-2-methylbenzoyl]amino]-γ-hydroxy-5-chlorobenzenebutanoic Acid; Tolvaptan Impurity 2; Tolvaptan γ-Hydroxybutanoic Acid Impurity

登记号

• PubChem SID: 164234639
• PubChem CID: 71752622

理论计算性质

• Acid pKa: 3.702117
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.287215
• LogD (pH = 7.4): 1.7792917
• Log P: 5.083977
• 摩尔折射率: 134.0373 cm^3
• 极化性: 49.456356 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - T536660

A Tolvaptan (T536650) Impurity.

参考文献

• Paterna, S., et al.: Eur. J. Heart Fail, 2, 305 (2000)
• Udelson, J., et al.: Circulation, 104, 2417 (2000)
• Goldsmith, S., et al.: J. Am. Coll Cardiol., 46, 1785 (2000)