N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 834804
• 分子式: C17H22ClFN2O3
• 平均质量: 356.8195832
• 单一同位素质量: 356.13029847
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1c(Cl)cccc1F)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)OC[C@@H]1C(C)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H22ClFN2O3/c1-4-20(8-12-13(18)6-5-7-14(12)19)16(22)9-21-15(11(2)3)10-24-17(21)23/h5-7,11,15H,4,8-10H2,1-3H3/t15-/m1/s1
• InChIKey: KBVCAFGAEUFTAJ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]acetamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 18.330532
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1153207
• LogD (pH = 7.4): 3.1153207
• Log P: 3.1153207
• 摩尔折射率: 89.4109 cm^3
• 极化性: 34.60387 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.31
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6