N,N-bis(1,3-oxazol-4-ylmethyl)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 343944
• 分子式: C19H18N4O5
• 平均质量: 382.37002
• 单一同位素质量: 382.1277197
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C19H18N4O5/c24-18(8-23-17(11-28-19(23)25)14-4-2-1-3-5-14)22(6-15-9-26-12-20-15)7-16-10-27-13-21-16/h1-5,9-10,12-13,17H,6-8,11H2/t17-/m1/s1
• InChIKey: AFSSEPCKBFOHNL-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.235405
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2631338
• LogD (pH = 7.4): 0.26313576
• Log P: 0.2631358
• 摩尔折射率: 95.4965 cm^3
• 极化性: 36.861744 Å^3
• 极化表面积: 101.91 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: 7
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.53
• 极化表面积: 101.91 Å^2
• 可自由旋转的化学键: 7