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

• ChemBase编号: 836967
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: C1(=O)N(CCNC(=O)CC(c2c(Cl)cccc2)c2ccccc2)CCO1
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1ccccc1)NCCN1CCOC1=O
• InChI: InChI=1S/C20H21ClN2O3/c21-18-9-5-4-8-16(18)17(15-6-2-1-3-7-15)14-19(24)22-10-11-23-12-13-26-20(23)25/h1-9,17H,10-14H2,(H,22,24)
• InChIKey: MHMGQXOFTWIWSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.969689
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.190469
• LogD (pH = 7.4): 3.190469
• Log P: 3.190469
• 摩尔折射率: 100.0788 cm^3
• 极化性: 38.9113 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: 3.5
• LOG S: -4.82
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7