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

• ChemBase编号: 575465
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N(Cc1scc(n1)C)C)C
• InChI: InChI=1S/C14H21N3O3S/c1-9(2)11-7-20-14(19)17(11)6-13(18)16(4)5-12-15-10(3)8-21-12/h8-9,11H,5-7H2,1-4H3/t11-/m1/s1
• InChIKey: HYPSVBWLVWSVPH-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.338905
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.87494916
• LogD (pH = 7.4): 0.87509376
• Log P: 0.8750956
• 摩尔折射率: 78.768 cm^3
• 极化性: 30.75049 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.28
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5