(4S)-3-(2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 614866
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C18H24N2O3S/c1-24-13-14-7-9-19(10-8-14)17(21)11-20-16(12-23-18(20)22)15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3/t16-/m1/s1
• InChIKey: RCPXFBYPICJRBM-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-(2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-(2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-(2-{4-[(methylthio)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.362608
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.184502
• LogD (pH = 7.4): 2.184502
• Log P: 2.184502
• 摩尔折射率: 95.1188 cm^3
• 极化性: 37.14546 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.99
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5