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

• ChemBase编号: 644626
• 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)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-2-15-11-17(25-21-15)19(24)20-16-12-18(23)22(13-16)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11,16H,2,6,9-10,12-13H2,1H3,(H,20,24)
• InChIKey: BUDRYIODWKTWBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.577613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8653642
• LogD (pH = 7.4): 1.8653399
• Log P: 1.8653654
• 摩尔折射率: 94.6404 cm^3
• 极化性: 35.742733 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: 1.36
• LOG S: -2.85
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7