N-{4-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[5,4-c]azepin-2-yl}acetamide

• ChemBase编号: 6378
• 分子式: C9H11N3O2S
• 平均质量: 225.26754
• 单一同位素质量: 225.05719761
• SMILES: CC(=O)Nc1nc2CCCNC(=O)c2s1
• Canonical SMILES: CC(=O)Nc1nc2c(s1)C(=O)NCCC2
• InChI: InChI=1S/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)
• InChIKey: OYHOEDBNAJPFKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[5,4-c]azepin-2-yl}acetamide
• IUPAC传统名: N-{4-oxo-5H,6H,7H,8H-[1,3]thiazolo[5,4-c]azepin-2-yl}acetamide
• 别名: N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE

登记号

• PubChem SID: 162103399
• PubChem CID: 739358

理论计算性质

JChem

• Acid pKa: 10.6903305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11912521
• LogD (pH = 7.4): 0.11891668
• Log P: 0.119127885
• 摩尔折射率: 56.8487 cm^3
• 极化性: 20.781137 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.11
• LOG S: -2.97
• 溶解度: 2.41e-01 g/l

详细说明

DrugBank - DB08776

Drug information: experimental