N-[(3-methylphenyl)methyl]-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]benzamide

• ChemBase编号: 836322
• 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)Nc2c(C(=O)NCc3cc(ccc3)C)cccc2)CCO1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)NCc1cccc(c1)C)CN1CCOC1=O
• InChI: InChI=1S/C20H21N3O4/c1-14-5-4-6-15(11-14)12-21-19(25)16-7-2-3-8-17(16)22-18(24)13-23-9-10-27-20(23)26/h2-8,11H,9-10,12-13H2,1H3,(H,21,25)(H,22,24)
• InChIKey: PAUDEJFDWOUGKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.124589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.739326
• LogD (pH = 7.4): 2.7393184
• Log P: 2.739326
• 摩尔折射率: 101.9047 cm^3
• 极化性: 37.96247 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.25
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6