(4S)-3-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 419626
• 分子式: C17H21FN2O4
• 平均质量: 336.3580432
• 单一同位素质量: 336.14853538
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1CC(C1)Oc1c(F)cccc1
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N1CC(C1)Oc1ccccc1F)C
• InChI: InChI=1S/C17H21FN2O4/c1-11(2)14-10-23-17(22)20(14)9-16(21)19-7-12(8-19)24-15-6-4-3-5-13(15)18/h3-6,11-12,14H,7-10H2,1-2H3/t14-/m1/s1
• InChIKey: HWEIPXWQCZLTLA-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-4-isopropyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-4-isopropyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.323332
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9622867
• LogD (pH = 7.4): 1.9622867
• Log P: 1.9622867
• 摩尔折射率: 83.4983 cm^3
• 极化性: 32.68356 Å^3
• 极化表面积: 59.08 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: 2.09
• LOG S: -3.44
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5