N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(thian-4-yl)acetamide

• ChemBase编号: 774577
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(C1CCSCC1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC[C@@H]1c1ccccc1)C1CCSCC1
• InChI: InChI=1S/C17H22N2O3S/c1-18(14-7-9-23-10-8-14)16(20)11-19-15(12-22-17(19)21)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t15-/m1/s1
• InChIKey: YGNGFGXWUOYASC-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(thian-4-yl)acetamide
• IUPAC传统名: N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(thian-4-yl)acetamide
• 别名: N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.36229
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6201233
• LogD (pH = 7.4): 1.6201233
• Log P: 1.6201233
• 摩尔折射率: 90.35 cm^3
• 极化性: 35.308872 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.23
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4