N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 391633
• 分子式: C14H18N2O2S2
• 平均质量: 310.43492
• 单一同位素质量: 310.08096983
• SMILES: c1(c(nc(s1)C)C)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C14H18N2O2S2/c1-9-13(20-10(2)16-9)14(18)15-7-11(8-17)6-12-4-3-5-19-12/h3-5,11,17H,6-8H2,1-2H3,(H,15,18)
• InChIKey: YZRJGWADPYXZEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.932925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4335704
• LogD (pH = 7.4): 1.4336632
• Log P: 1.4336646
• 摩尔折射率: 81.3718 cm^3
• 极化性: 30.772415 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.76
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6