3-(2-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 372207
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(=O)N(CCNC(=O)CC(c2c(C)cccc2)c2ccccc2)CCO1
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCCN1CCOC1=O
• InChI: InChI=1S/C21H24N2O3/c1-16-7-5-6-10-18(16)19(17-8-3-2-4-9-17)15-20(24)22-11-12-23-13-14-26-21(23)25/h2-10,19H,11-15H2,1H3,(H,22,24)
• InChIKey: ARQZBLARKGDJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(2-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.780188
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0998456
• LogD (pH = 7.4): 3.0998456
• Log P: 3.0998456
• 摩尔折射率: 100.3152 cm^3
• 极化性: 38.795544 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.68
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7