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

• ChemBase编号: 520953
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)OC[C@@H]1C(C)C)CCn1cccn1
• InChI: InChI=1S/C15H24N4O3/c1-4-17(8-9-18-7-5-6-16-18)14(20)10-19-13(12(2)3)11-22-15(19)21/h5-7,12-13H,4,8-11H2,1-3H3/t13-/m1/s1
• InChIKey: NLYUNVCVYULUEB-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.362797
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.87354934
• LogD (pH = 7.4): 0.8736803
• Log P: 0.87368196
• 摩尔折射率: 92.7695 cm^3
• 极化性: 31.666677 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: 1.12
• LOG S: -2.41
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7