7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-thione

• ChemBase编号: 1367
• 分子式: C17H11ClF4N2S
• 平均质量: 386.7942528
• 单一同位素质量: 386.02675992
• SMILES: Clc1cc2c(N(CC(F)(F)F)C(=S)CN=C2c2c(F)cccc2)cc1
• Canonical SMILES: Clc1ccc2c(c1)C(=NCC(=S)N2CC(F)(F)F)c1ccccc1F
• InChI: InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
• InChIKey: IKMPWMZBZSAONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-thione
• IUPAC传统名: quazepam
• 商标名: Cetrane; Doral; Dormalin; Oniria; Prosedar; Quazium; Selepam
• 别名: Quazepamum [inn-latin]; Quazepam

登记号

• CAS号: 36735-22-5
• PubChem SID: 160964827; 46505952
• PubChem CID: 4999

理论计算性质

JChem

• Acid pKa: 18.925508
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.0632186
• LogD (pH = 7.4): 5.0637474
• Log P: 5.0637546
• 摩尔折射率: 93.4693 cm^3
• 极化性: 34.48161 Å^3
• 极化表面积: 15.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.76
• LOG S: -5.22
• 溶解度: 2.31e-03 g/l

分子性质

理化性质

• 疏水性(logP): 4.03 [SANGSTER (1994)]

详细说明

DrugBank - DB01589

• Drug Groups: illicit; approved
• Description: Quazepam is a drug which is a benzodiazepine derivative. It induces impairment of motor function and has hypnotic properties. Quazepam is used to treat insomnia.
• Indication: Used to treat insomnia.
• Pharmacology: Quazepam is a benzodiazepine derivative. The main pharmacological action of quazepam is the enhancement of the neurotransmitter, GABA at the GABA_A receptor.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic.
• Absorption: Bioavailability is 29-35% following oral administration.
• Half Life: 39 hours
• External Links: Wikipedia; Drugs.com