methyl N-{5-[(2H7)propylsulfanyl]-1H-1,3-benzodiazol-2-yl}carbamate

• ChemBase编号: 159623
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: c1c(cc2c(c1)[nH]c(n2)NC(=O)OC)SCCC
• Canonical SMILES: CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC
• InChI: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
• InChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{5-[(^2H₇)propylsulfanyl]-1H-1,3-benzodiazol-2-yl}carbamate
• IUPAC传统名: methyl N-{5-[(^2H₇)propylsulfanyl]-1H-1,3-benzodiazol-2-yl}carbamate
• 别名: N-[6-(Propylthio-d7)-1H-benzimidazol-2-yl]carbamic Acid Methyl Ester; [5-(Propylthio-d7)-1H-benzimidazol-2-yl]carbamic Acid Methyl Ester; Albenza-d7; Andazol-d7; Ashialben-d7; Atasol-d7; Bruzol-d7; Eskazole-d7; Loveral-d7; Lurdex-d7; Proftril-d7; Valbazen-d7; Zentel-d7; NSC 220008-d7; Tobend-d7 Valbazen-d7; Vermisen-d7; Vermitan-d7; Vermizole-d7; Albendazole-d7

登记号

• PubChem SID: 162253758
• PubChem CID: 71313065

理论计算性质

• LogD (pH = 7.4): 3.2022638
• Log P: 3.204525
• 摩尔折射率: 73.0091 cm^3
• 极化性: 28.784838 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.681593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.183769

详细说明

Toronto Research Chemicals - A511612

Labelled Albendazole (A511610). An anthelmintic.

参考文献

• Zhao, Y., et al.: Org. Biomol. Chem., 6, 4509 (2008)
• Sanderson, H., et al.: Toxicol. Lett., 187, 84 (2008)