2-(dimethyl-1,3-thiazol-4-yl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]acetamide

• ChemBase编号: 639551
• 分子式: C13H20N2O3S
• 平均质量: 284.3745
• 单一同位素质量: 284.11946351
• SMILES: c1(nc(sc1C)C)CC(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)Cc1nc(sc1C)C
• InChI: InChI=1S/C13H20N2O3S/c1-4-18-12-7-17-6-11(12)15-13(16)5-10-8(2)19-9(3)14-10/h11-12H,4-7H2,1-3H3,(H,15,16)/t11-,12-/m0/s1
• InChIKey: ZJTQGPPNGDSPEW-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]acetamide
• 别名: 2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]acetamide

理论计算性质

JChem

• Log P: 1.0521623
• 摩尔折射率: 72.6249 cm^3
• 极化性: 28.296158 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.962702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0470098
• LogD (pH = 7.4): 1.052096

Provided by Chembridge

• Log P: -0.16
• LOG S: -2.45
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1