7-chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase编号: 170563
• 分子式: C17H14ClFN2O2
• 平均质量: 332.7566632
• 单一同位素质量: 332.0727836
• SMILES: N1(C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CCO
• Canonical SMILES: OCCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F
• InChI: InChI=1S/C17H14ClFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)20-10-16(23)21(15)7-8-22/h1-6,9,22H,7-8,10H2
• InChIKey: FOCBRQQHNOKOJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC传统名: 7-chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-3H-1,4-benzodiazepin-2-one
• 别名: 7-Chloro-5-(2-fluorophenyl)-1,3-dihydro-1-(2-hydroxyethyl)-2H-1,4-benzodiazepin-2-one Hydrochloride; 7-Chloro-1-(2-hydroxyethyl)-5-(2'-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one Hydrochloride; Ro 07-2750 Hydrochloride; N1-(2-Hydroxyethyl) Flurazepam Hydrochloride

登记号

• CAS号: 19011-77-9
• PubChem SID: 164226473
• PubChem CID: 30401

理论计算性质

• Acid pKa: 15.5596695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5285656
• LogD (pH = 7.4): 2.5286849
• Log P: 2.5286865
• 摩尔折射率: 86.3206 cm^3
• 极化性: 32.49782 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H942140

A metabolite of Flurazepam. Controlled substance.

参考文献

• Hoelzle, C., et al.: Forensic Sci. Int., 176, 13 (2008)
• Miller, E., et al.: J. Anal. Toxicol., 32, 457 (2008)