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

• ChemBase编号: 388277
• 分子式: C15H18N2O2S3
• 平均质量: 354.51062
• 单一同位素质量: 354.05304083
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NC(C1CCSCC1)CO
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H18N2O2S3/c18-8-11(10-3-6-20-7-4-10)16-14(19)12-9-22-15(17-12)13-2-1-5-21-13/h1-2,5,9-11,18H,3-4,6-8H2,(H,16,19)
• InChIKey: SXVXHSANLXEERE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5770495
• LogD (pH = 7.4): 2.5770495
• Log P: 2.5770495
• 摩尔折射率: 102.0946 cm^3
• 极化性: 35.788807 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.67
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5