N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 566131
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C18H21N3O3S/c1-13-16(25-12-19-13)8-9-20(2)17(22)10-21-15(11-24-18(21)23)14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3/t15-/m1/s1
• InChIKey: BITUBJSMETUMOO-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide

理论计算性质

JChem

• 摩尔折射率: 94.9589 cm^3
• 极化性: 36.607597 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.39294
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7028719
• LogD (pH = 7.4): 1.7031956
• Log P: 1.7031997

Provided by Chembridge

• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.23