5-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 705695
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(C(=O)NC2CC(=O)N(C2)c2ccccc2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NC1CN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H19N3O3/c1-14-19(20(23-27-14)15-8-4-2-5-9-15)21(26)22-16-12-18(25)24(13-16)17-10-6-3-7-11-17/h2-11,16H,12-13H2,1H3,(H,22,26)
• InChIKey: PQUJIZWTDIJJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: 5-methyl-N-(5-oxo-1-phenyl-3-pyrrolidinyl)-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.943848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5463498
• LogD (pH = 7.4): 2.5463507
• Log P: 2.5463507
• 摩尔折射率: 101.2674 cm^3
• 极化性: 39.29306 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4