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

• ChemBase编号: 519040
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCCc2ccccc2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-2-16-18(20-13-25-16)19(24)21-15-11-17(23)22(12-15)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13,15H,2,6,9-12H2,1H3,(H,21,24)
• InChIKey: GNFYWEJNWFMXJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7987382
• LogD (pH = 7.4): 1.7987382
• Log P: 1.7987382
• 摩尔折射率: 94.1136 cm^3
• 极化性: 35.74219 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: 2.82
• LOG S: -3.5
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6