(4S)-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 838076
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1onc(c1)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H20N2O3/c1-11(2)16-10-21-17(20)19(16)9-14-8-15(18-22-14)13-6-4-12(3)5-7-13/h4-8,11,16H,9-10H2,1-3H3/t16-/m1/s1
• InChIKey: FDXULAINYWTDMP-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7244165
• LogD (pH = 7.4): 3.724417
• Log P: 3.724417
• 摩尔折射率: 83.0658 cm^3
• 极化性: 33.08221 Å^3

Provided by Chembridge

• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.73