N-[2-hydroxy-2-(pyridin-4-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 532813
• 分子式: C15H13N3O2S2
• 平均质量: 331.41262
• 单一同位素质量: 331.04491867
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCC(c1ccncc1)O
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCC(c1ccncc1)O
• InChI: InChI=1S/C15H13N3O2S2/c19-12(10-3-5-16-6-4-10)8-17-14(20)11-9-22-15(18-11)13-2-1-7-21-13/h1-7,9,12,19H,8H2,(H,17,20)
• InChIKey: KEDWQIFYORCXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-4-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-4-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-hydroxy-2-(4-pyridinyl)ethyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.862559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6678938
• LogD (pH = 7.4): 1.7690876
• Log P: 1.7705894
• 摩尔折射率: 95.2792 cm^3
• 极化性: 32.940166 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.31
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5