N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 791411
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: C1(=O)N(CC(=O)N(CCCSc2ccc(cc2)C)C)CCO1
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C16H22N2O3S/c1-13-4-6-14(7-5-13)22-11-3-8-17(2)15(19)12-18-9-10-21-16(18)20/h4-7H,3,8-12H2,1-2H3
• InChIKey: GXDHZXMMQNNRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.42209
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.882764
• LogD (pH = 7.4): 1.882764
• Log P: 1.882764
• 摩尔折射率: 88.4178 cm^3
• 极化性: 34.10359 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7