ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate

• ChemBase编号: 1330
• 分子式: C18H14ClFN2O3
• 平均质量: 360.7667632
• 单一同位素质量: 360.06769822
• SMILES: Clc1cc2C(=NC(C(=O)Nc2cc1)C(=O)OCC)c1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1F
• InChI: InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
• InChIKey: CUCHJCMWNFEYOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate
• IUPAC传统名: ethyl loflazepate; @ethyl loflazepate
• 别名: 7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-2-oxo-1H-1,4-benzodiazepine-3-carboxylic Acid Ethyl Ester; 7-Chloro-5-(o-fluorophenyl)-2,3-dihydro-2-oxo-1H-1,4-benzodiazepine-3-carboxylic Acid Ethyl Ester; CM 6912; Meilax; Victan; Ethyl loflazepate

登记号

• CAS号: 29177-84-2
• PubChem SID: 160964790; 46507486
• PubChem CID: 3299
• ATC码: N05BA18
• CHEMBL: 1213460
• Chemspider ID: 3183
• DrugBank ID: DB01545
• KEGG ID: D01293
• 美国药典/FDA物质标识码: VJB5FW9W9J
• 维基百科标题: Ethyl_loflazepate

理论计算性质

JChem

• Acid pKa: 9.48863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.085031
• LogD (pH = 7.4): 4.081552
• Log P: 3.8517425
• 摩尔折射率: 92.4102 cm^3
• 极化性: 34.522354 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.36
• LOG S: -4.84
• 溶解度: 5.25e-03 g/l

分子性质

药理学性质

• 给药途径: Oral
• 排泄: Renal
• 代谢: Hepatic
• 法定药品分级: Schedule IV (US)

详细说明

DrugBank - DB01545

• Drug Groups: illicit; experimental
• External Links: Wikipedia

Toronto Research Chemicals - E679525

A new benzodiazepine derivative as a new anti-anxiety drug. Ethyl Loflazepate and its metabolite were compared with those of Diazepam (D416855), Nitrazepam (N490140) and Lorazepam (L469850). The anticonflict effect of Ethyl Loflazepate was slightly more p

参考文献

• Cano J.P., et al.: J. Chromatogr., 226, 413 (1981)
• Tanaka M., et al.: Clin. Neuropharmacology, 8, (1981), 271 (1981)