N,N-dimethyl-4-{2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetyl}piperazine-1-carboxamide

• ChemBase编号: 864556
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)N1CCN(CC1)C(=O)CN1C(=O)OC[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C18H24N4O4/c1-19(2)17(24)21-10-8-20(9-11-21)16(23)12-22-15(13-26-18(22)25)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3/t15-/m1/s1
• InChIKey: FOSOKJPGOBCVCL-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetyl}piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetyl}piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-{[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 18.336964
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.04471653
• LogD (pH = 7.4): -0.044716477
• Log P: -0.044716477
• 摩尔折射率: 94.6883 cm^3
• 极化性: 36.485886 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.68
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3