7-chloro-1-(13C,2H3)methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl N,N-dimethylcarbamate

• ChemBase编号: 163556
• 分子式: C19H18ClN3O3
• 平均质量: 372.81017484
• 单一同位素质量: 372.10702397
• SMILES: N1(C(=O)C(N=C(c2c1ccc(c2)Cl)c1ccccc1)OC(=O)N(C)C)[13CH3]
• Canonical SMILES: Clc1ccc2c(c1)C(=NC(C(=O)N2[13CH3])OC(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3/i3+1
• InChIKey: PXBVEXGRHZFEOF-LBPDFUHNSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-1-(^1^3C,^2H₃)methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl N,N-dimethylcarbamate
• IUPAC传统名: 7-chloro-1-(^1^3C,^2H₃)methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl N,N-dimethylcarbamate
• 别名: N,N-Dimethylcarbamic Acid 7-Chloro-2,3-dihydro-1-(methyl-13C,d3)-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl Ester; (+/-)-Camazepam-13C,d3; Albego-13C,d3; Racemic Camazepam-13C,d3; SB 5833-13C,d3; dl-Camazepam-13C,d3; Camazepam-13C,d3

登记号

• PubChem SID: 162257691
• PubChem CID: 71314481

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.342279
• LogD (pH = 7.4): 3.342279
• Log P: 3.342279
• 摩尔折射率: 98.6319 cm^3
• 极化性: 37.778164 Å^3
• 极化表面积: 62.21 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 - C149302

Labelled Camazepam (C149300). Anxiolytic. Controlled substance (depressant).

参考文献

• Merlo, L., et al.: Arzneim.-Forsch., 24, 1759 (1974)
• Carrara, S., et al.: Eur. J. Clin. Pharmacol., 13, 335 (1974)
• Marcucci, F., et al.: J. Pharm. Sci., 67, 1470 (1974)