N-[2-hydroxy-1-(thian-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 477077
• 分子式: C13H17N3O2S2
• 平均质量: 311.42298
• 单一同位素质量: 311.0762188
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(C1CCSCC1)CO
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C13H17N3O2S2/c17-8-11(9-1-4-19-5-2-9)14-12(18)10-7-16-3-6-20-13(16)15-10/h3,6-7,9,11,17H,1-2,4-5,8H2,(H,14,18)
• InChIKey: FAZCMPSRVWTJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-1-(thian-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[2-hydroxy-1-(thian-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[2-hydroxy-1-(tetrahydro-2H-thiopyran-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.9363112
• LogD (pH = 7.4): 0.936343
• Log P: 0.9363435
• 摩尔折射率: 92.3491 cm^3
• 极化性: 30.729807 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.256237
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 2.06
• LOG S: -3.23
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3