3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide

• ChemBase编号: 582984
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(cc(no1)CNC(=O)CCC1(NC(=O)CC1)CC)c1ccccc1
• Canonical SMILES: CCC1(CCC(=O)NCc2noc(c2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C19H23N3O3/c1-2-19(11-9-18(24)21-19)10-8-17(23)20-13-15-12-16(25-22-15)14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: ZWXGZIWDKRURGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• 别名: 3-(2-ethyl-5-oxo-2-pyrrolidinyl)-N-[(5-phenyl-3-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.977521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4413637
• LogD (pH = 7.4): 1.4413643
• Log P: 1.4413644
• 摩尔折射率: 93.8943 cm^3
• 极化性: 37.364586 Å^3
• 极化表面积: 84.23 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: 1.65
• LOG S: -2.58
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6