(4S)-3-{2-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 338881
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1[C@H](c2nc(no2)CC)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C19H22N4O4/c1-2-16-20-18(27-21-16)14-9-6-10-22(14)17(24)11-23-15(12-26-19(23)25)13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: YVHXIPKEAUQVIJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{2-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-{2-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-{2-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.243986
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.339606
• LogD (pH = 7.4): 2.339606
• Log P: 2.339606
• 摩尔折射率: 96.9902 cm^3
• 极化性: 36.935974 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.19
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5