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

• ChemBase编号: 670690
• 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(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)OC[C@@H]1c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C18H22N4O3/c1-2-20(11-12-21-10-6-9-19-21)17(23)13-22-16(14-25-18(22)24)15-7-4-3-5-8-15/h3-10,16H,2,11-14H2,1H3/t16-/m1/s1
• InChIKey: KKTVNXGKWDJBNI-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.349152
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3537194
• LogD (pH = 7.4): 1.3538502
• Log P: 1.3538519
• 摩尔折射率: 103.6379 cm^3
• 极化性: 35.705353 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.03
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7