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

• ChemBase编号: 349534
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)OC[C@@H]1C(C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C16H26N4O3/c1-5-18(8-13-7-17-19(6-2)9-13)15(21)10-20-14(12(3)4)11-23-16(20)22/h7,9,12,14H,5-6,8,10-11H2,1-4H3/t14-/m1/s1
• InChIKey: DDTQZCWEMCUWED-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.331059
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.153167
• LogD (pH = 7.4): 1.1532412
• Log P: 1.1532421
• 摩尔折射率: 98.0417 cm^3
• 极化性: 33.417915 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: 1.21
• LOG S: -2.58
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7