N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 465970
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1sccc1)C
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N(Cc1cccs1)C)C
• InChI: InChI=1S/C14H20N2O3S/c1-10(2)12-9-19-14(18)16(12)8-13(17)15(3)7-11-5-4-6-20-11/h4-6,10,12H,7-9H2,1-3H3/t12-/m1/s1
• InChIKey: ZHOUGAGQTKDZEZ-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methyl-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.9246476
• LogD (pH = 7.4): 1.9246476
• Log P: 1.9246476
• 摩尔折射率: 76.531 cm^3
• 极化性: 29.834578 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.354954
• 质子受体: 2
• 质子供体: 0

Provided by Chembridge

• Log P: 1.88
• LOG S: -2.97
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0