4-{2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetyl}-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 836390
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1CC(=O)N(CC1)CCc1ccccc1
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N1CCN(C(=O)C1)CCc1ccccc1)C
• InChI: InChI=1S/C20H27N3O4/c1-15(2)17-14-27-20(26)23(17)13-19(25)22-11-10-21(18(24)12-22)9-8-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3/t17-/m1/s1
• InChIKey: DOIFOLYEESHYDX-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetyl}-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-{2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]acetyl}-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-{[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]acetyl}-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.244644
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2472953
• LogD (pH = 7.4): 1.2472953
• Log P: 1.2472953
• 摩尔折射率: 100.1273 cm^3
• 极化性: 39.002796 Å^3
• 极化表面积: 70.16 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: 2.1
• LOG S: -3.72
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6