N-cyclopentyl-N'-(1,3-thiazol-2-yl)ethanediamide

• ChemBase编号: 5233
• 分子式: C10H13N3O2S
• 平均质量: 239.29412
• 单一同位素质量: 239.07284767
• SMILES: O=C(Nc1nccs1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(C(=O)NC1CCCC1)Nc1nccs1
• InChI: InChI=1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)
• InChIKey: BJHPYHUDDCVBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-(1,3-thiazol-2-yl)ethanediamide
• IUPAC传统名: N-cyclopentyl-N'-(1,3-thiazol-2-yl)ethanediamide
• 别名: N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE

登记号

• PubChem SID: 99444062; 160968662
• PubChem CID: 2255489

理论计算性质

JChem

• Acid pKa: 9.9342375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2850124
• LogD (pH = 7.4): 1.2838256
• Log P: 1.2850285
• 摩尔折射率: 60.5297 cm^3
• 极化性: 22.786577 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.35
• LOG S: -2.92
• 溶解度: 2.88e-01 g/l

详细说明

DrugBank - DB07591

Drug information: experimental