N-{3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]phenyl}-3-phenylpropanamide

• ChemBase编号: 457059
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C1(=O)N(CC(=O)Nc2cc(NC(=O)CCc3ccccc3)ccc2)CCO1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)CN1CCOC1=O)CCc1ccccc1
• InChI: InChI=1S/C20H21N3O4/c24-18(10-9-15-5-2-1-3-6-15)21-16-7-4-8-17(13-16)22-19(25)14-23-11-12-27-20(23)26/h1-8,13H,9-12,14H2,(H,21,24)(H,22,25)
• InChIKey: VWEYPDVATOQMMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]phenyl}-3-phenylpropanamide
• IUPAC传统名: N-{3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]phenyl}-3-phenylpropanamide
• 别名: N-(3-{[(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino}phenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.119765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.293734
• LogD (pH = 7.4): 2.2937334
• Log P: 2.293734
• 摩尔折射率: 102.4617 cm^3
• 极化性: 38.23991 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.12
• LOG S: -3.69
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7