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

• ChemBase编号: 646529
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CC(c1scc(n1)CN(C(=O)CN1C(=O)OC[C@@H]1c1ccccc1)C)C
• InChI: InChI=1S/C19H23N3O3S/c1-13(2)18-20-15(12-26-18)9-21(3)17(23)10-22-16(11-25-19(22)24)14-7-5-4-6-8-14/h4-8,12-13,16H,9-11H2,1-3H3/t16-/m1/s1
• InChIKey: RAIZDPNFSBYMOR-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.333483
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5981932
• LogD (pH = 7.4): 2.5987802
• Log P: 2.5987875
• 摩尔折射率: 98.8378 cm^3
• 极化性: 38.44197 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.98
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6