N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 581050
• 分子式: C14H18N2O2S2
• 平均质量: 310.43492
• 单一同位素质量: 310.08096983
• SMILES: n1c(CC(=O)NCC(Cc2sccc2)CO)csc1C
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C14H18N2O2S2/c1-10-16-12(9-20-10)6-14(18)15-7-11(8-17)5-13-3-2-4-19-13/h2-4,9,11,17H,5-8H2,1H3,(H,15,18)
• InChIKey: OYQXISXPRYJQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.964591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5345129
• LogD (pH = 7.4): 1.5358535
• Log P: 1.5358707
• 摩尔折射率: 80.6756 cm^3
• 极化性: 31.040392 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.21
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7