7-chloro-1-[(1,1-2H2)ethyl]-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase编号: 166413
• 分子式: C17H15ClN2O
• 平均质量: 298.7668
• 单一同位素质量: 298.08729079
• SMILES: N1(C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1)CC
• Canonical SMILES: CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1
• InChI: InChI=1S/C17H15ClN2O/c1-2-20-15-9-8-13(18)10-14(15)17(19-11-16(20)21)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
• InChIKey: PMOYAPWQLZTKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-1-[(1,1-^2H₂)ethyl]-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC传统名: 7-chloro-1-[(1,1-^2H₂)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
• 别名: 7-Chloro-1-(ethyl-d5)-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one; 7-Chloro-1-(ethyl-d5)-5-phenyl-1,3-dihydrobenzo[e][1,4]diazepin-2-one; N-Ethylnordiazepam-d5; N-Desmethyl-N-ethyl Diazepam-d5

登记号

• PubChem SID: 162260546
• PubChem CID: 71315725

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4315045
• LogD (pH = 7.4): 3.432877
• Log P: 3.4328945
• 摩尔折射率: 84.5605 cm^3
• 极化性: 32.15961 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D291502

A labelled metabolite of Diazepam (D416855).

参考文献

• Andersson, T., et al.: Eur. J. Clin. Pharmacol., 39, 51 (1990)
• Carlile, D., et al.: Br. J. Clin. Pharmacol., 47, 625 (1990)
• Weaver, R., et al.: Xenobiotica, 31, 499 (1990)
• Margolis, J., et al.: Drug Metab. Dispos., 31, 606 (1990)