3-[2-(4-methanesulfonylphenyl)-4-methylphenyl]-1,3-oxazolidin-2-one

• ChemBase编号: 758771
• 分子式: C17H17NO4S
• 平均质量: 331.38618
• 单一同位素质量: 331.08782903
• SMILES: N1(c2c(c3ccc(S(=O)(=O)C)cc3)cc(cc2)C)C(=O)OCC1
• Canonical SMILES: Cc1ccc(c(c1)c1ccc(cc1)S(=O)(=O)C)N1CCOC1=O
• InChI: InChI=1S/C17H17NO4S/c1-12-3-8-16(18-9-10-22-17(18)19)15(11-12)13-4-6-14(7-5-13)23(2,20)21/h3-8,11H,9-10H2,1-2H3
• InChIKey: KHYIOFMMLJHPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methanesulfonylphenyl)-4-methylphenyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-(4-methanesulfonylphenyl)-4-methylphenyl]-1,3-oxazolidin-2-one
• 别名: 3-[5-methyl-4'-(methylsulfonyl)biphenyl-2-yl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.695179
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5237436
• LogD (pH = 7.4): 2.5237436
• Log P: 2.5237436
• 摩尔折射率: 87.8725 cm^3
• 极化性: 35.69596 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.55
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3