3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]propanenitrile

• ChemBase编号: 1372
• 分子式: C18H13ClFN3O2
• 平均质量: 357.7661232
• 单一同位素质量: 357.06803257
• SMILES: Clc1cc2c(N(CCC#N)C(=O)C(O)N=C2c2c(F)cccc2)cc1
• Canonical SMILES: N#CCCN1C(=O)C(O)N=C(c2c1ccc(c2)Cl)c1ccccc1F
• InChI: InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2
• InChIKey: XAXMYHMKTCNRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]propanenitrile
• IUPAC传统名: cinolazepam
• 商标名: Gerodorm
• 别名: Cinolazepamum [inn-latin]; Cinolazepam

登记号

• CAS号: 75696-02-5
• PubChem SID: 160964832; 46508803
• PubChem CID: 3033621

理论计算性质

JChem

• Acid pKa: 10.675213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7029908
• LogD (pH = 7.4): 2.7027636
• Log P: 2.7029936
• 摩尔折射率: 90.99 cm^3
• 极化性: 34.213543 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.42
• LOG S: -4.48
• 溶解度: 1.20e-02 g/l

详细说明

DrugBank - DB01594

• Drug Groups: approved
• Description: Cinolazepam is a benzodiazepine derivative. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. Cinolazepam is not approved for sale in the United States or Canada.
• Indication: For the management of anxiety disorders or for the short-term relief of the symptoms of anxiety or anxiety associated with depressive symptoms.
• Pharmacology: Cinolazepam is a drug which is a benzodiazepine derivative. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. Cinolazepam is not approved for sale in the United States or Canada.
• Toxicity: The onset of impairment of consciousness is relatively rapid in benzodiazepine poisoning. Onset is more rapid following larger doses and with agents of shorter duration of action. The most common and initial symptom is somnolence. This may progress to coma Grade I or Grade II following very large ingestions.
• Affected Organisms: Humans and other mammals
• Biotransformation: Hepatic.
• Absorption: Bioavailability following oral administration is 90-100%.
• Half Life: 9 hours
• External Links: Wikipedia