N-[2-oxo-5-(2H5)phenyl-2,3-dihydro-1H-1,4-benzodiazepin-7-yl]acetamide

• ChemBase编号: 158932
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: C1(=NCC(=O)Nc2c1cc(cc2)NC(=O)C)c1ccccc1
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)NC(=O)C)c1ccccc1
• InChI: InChI=1S/C17H15N3O2/c1-11(21)19-13-7-8-15-14(9-13)17(18-10-16(22)20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
• InChIKey: JHTJXLGLYZQIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-oxo-5-(^2H₅)phenyl-2,3-dihydro-1H-1,4-benzodiazepin-7-yl]acetamide
• IUPAC传统名: N-[2-oxo-5-(^2H₅)phenyl-1,3-dihydro-1,4-benzodiazepin-7-yl]acetamide
• 别名: N-(2,3-Dihydro-2-oxo-5-(phenyl-d5)-1H-1,4-benzodiazepin-7-yl)acetamide; 1,3-Dihydro-7-acetamido-5-(phenyl-d5)-2H-1,4-benzodiazepin-2-one; 7-Acetamido-1,3-dihydro-5-(phenyl-d5)-2H-1,4-benzodiazepin-2-one; 7-Acetylamino-nimetazepam-d5; NSC 58777-d5; Ro 05-3305-d5; 7-Acetamido Nitrazepam-d5

登记号

• PubChem SID: 162253067
• PubChem CID: 71312742

理论计算性质

• Acid pKa: 12.396651
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8427752
• LogD (pH = 7.4): 1.8456453
• Log P: 1.8456862
• 摩尔折射率: 86.7542 cm^3
• 极化性: 31.518402 Å^3
• 极化表面积: 70.56 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 - A158472

A labeleed metabolite of Nitrazepam (N490140).Controlled substance (depressant).

参考文献

• Randall, L.O., et al.: Biochem. Pharmacol., 8, 15 (1961)