2-chloro-4-[5-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]benzamide

• ChemBase编号: 840317
• 分子式: C17H15ClN2O3
• 平均质量: 330.7656
• 单一同位素质量: 330.07712003
• SMILES: N1(c2c(c3cc(c(C(=O)N)cc3)Cl)cc(cc2)C)C(=O)OCC1
• Canonical SMILES: Cc1ccc(c(c1)c1ccc(c(c1)Cl)C(=O)N)N1CCOC1=O
• InChI: InChI=1S/C17H15ClN2O3/c1-10-2-5-15(20-6-7-23-17(20)22)13(8-10)11-3-4-12(16(19)21)14(18)9-11/h2-5,8-9H,6-7H2,1H3,(H2,19,21)
• InChIKey: AQASBCLKOQRROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[5-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]benzamide
• IUPAC传统名: 2-chloro-4-[5-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]benzamide
• 别名: 3-chloro-5'-methyl-2'-(2-oxo-1,3-oxazolidin-3-yl)biphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.024771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.13812
• LogD (pH = 7.4): 3.1381211
• Log P: 3.1381202
• 摩尔折射率: 87.7521 cm^3
• 极化性: 34.439194 Å^3
• 极化表面积: 72.63 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.88
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 3