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

• ChemBase编号: 653397
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CN1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C19H26N2O4/c1-4-14-6-5-7-15(8-14)25-16-9-20(10-16)18(22)11-21-17(13(2)3)12-24-19(21)23/h5-8,13,16-17H,4,9-12H2,1-3H3/t17-/m1/s1
• InChIKey: YKEQTZWBWFUFGS-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{2-[3-(3-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-{2-[3-(3-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-4-isopropyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-{2-[3-(3-ethylphenoxy)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): 2.7775748
• LogD (pH = 7.4): 2.7775748
• Log P: 2.7775748
• 摩尔折射率: 92.9241 cm^3
• 极化性: 36.54212 Å^3
• 极化表面积: 59.08 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: 3.08
• LOG S: -4.36
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6