1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-7-isothiocyanato-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase编号: 165530
• 分子式: C22H23FN4OS
• 平均质量: 410.5076232
• 单一同位素质量: 410.1576606
• SMILES: c1cccc(c1C1=NCC(=O)N(c2c1cc(cc2)N=C=S)CCN(CC)CC)F
• Canonical SMILES: S=C=Nc1ccc2c(c1)C(=NCC(=O)N2CCN(CC)CC)c1ccccc1F
• InChI: InChI=1S/C22H23FN4OS/c1-3-26(4-2)11-12-27-20-10-9-16(25-15-29)13-18(20)22(24-14-21(27)28)17-7-5-6-8-19(17)23/h5-10,13H,3-4,11-12,14H2,1-2H3
• InChIKey: QAQOJNPVGSMFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-7-isothiocyanato-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC传统名: 1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-7-isothiocyanato-3H-1,4-benzodiazepin-2-one
• 别名: 7-Isothiocyanato-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one; 7-Dechloro-7-isothiocyanato Flurazepam

登记号

• PubChem SID: 162259663
• PubChem CID: 71315250

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3436143
• LogD (pH = 7.4): 3.0494711
• Log P: 4.3688293
• 摩尔折射率: 119.8027 cm^3
• 极化性: 44.53721 Å^3
• 极化表面积: 48.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D226550

A thiocyanate derivative (impurity) of Flurazepam.Controlled substance.

参考文献

• Ochs, H.R., et al.: Pharmacology, 36, 166 (1988)
• Capello, S., et al.: Drug Metab. Dispos., 18, 190 (1988)