2-ethyl-4-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 621300
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(nc(o1)CC)C)C(=O)NC1CC(=O)N(C1)CCCc1ccccc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC1CC(=O)N(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C20H25N3O3/c1-3-17-21-14(2)19(26-17)20(25)22-16-12-18(24)23(13-16)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-13H2,1-2H3,(H,22,25)
• InChIKey: KVWIUYGAPZPIJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.035867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5657754
• LogD (pH = 7.4): 1.565776
• Log P: 1.5657761
• 摩尔折射率: 98.3485 cm^3
• 极化性: 37.50315 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 2.74
• LOG S: -4.4
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6