2-{[4-chloro(2H4)phenyl]formamido}-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid

• ChemBase编号: 177386
• 分子式: C19H15ClN2O4
• 平均质量: 370.7864
• 单一同位素质量: 370.07203465
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)CC(NC(=O)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)
• InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-chloro(^2H₄)phenyl]formamido}-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid
• IUPAC传统名: 2-{[4-chloro(^2H₄)phenyl]formamido}-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
• 别名: α-[(4-Chlorobenzoyl-d4)-amino]-1,2-dihydro-2-oxo-4-quinolinepropanoic Acid; OPC-12759-d4; Mucosta-d4; Proamipide-d4; Rebamipide-d4

登记号

• PubChem SID: 164233296
• PubChem CID: 57369397

理论计算性质

• Acid pKa: 3.518527
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7906722
• LogD (pH = 7.4): -0.6052261
• Log P: 2.7645504
• 摩尔折射率: 98.4974 cm^3
• 极化性: 36.550293 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Off-White Solid
• 熔点: 290-294°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - R139002

Labelled Rebamipide, which shows antiulcer activity in rats.

参考文献

• Uchida, M., et al.: Chem. Pharm. Bull., 33, 3775 (1985)
• Yamasaki, K., et al.: Eur. J. Pharmacol., 142, 23 (1985)