(4S)-3-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 765623
• 分子式: C12H18N2O2S
• 平均质量: 254.34852
• 单一同位素质量: 254.10889883
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1sc(nc1C)C
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1sc(nc1C)C)C
• InChI: InChI=1S/C12H18N2O2S/c1-7(2)10-6-16-12(15)14(10)5-11-8(3)13-9(4)17-11/h7,10H,5-6H2,1-4H3/t10-/m1/s1
• InChIKey: JQPJZYPBLGXLQK-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-isopropyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-isopropyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9374386
• LogD (pH = 7.4): 1.9390203
• Log P: 1.9390404
• 摩尔折射率: 65.9656 cm^3
• 极化性: 25.730635 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.9
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3