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

• ChemBase编号: 560988
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-20(9-8-14-10-19-21(2)11-14)17(23)12-22-16(13-25-18(22)24)15-6-4-3-5-7-15/h3-7,10-11,16H,8-9,12-13H2,1-2H3/t16-/m1/s1
• InChIKey: WBWVNEOEQXWQOX-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.393219
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2083554
• LogD (pH = 7.4): 1.2084562
• Log P: 1.2084574
• 摩尔折射率: 104.1679 cm^3
• 极化性: 35.625282 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.47
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6