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

• ChemBase编号: 431498
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCCc2ccccc2)c(nco1)C
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1ocnc1C
• InChI: InChI=1S/C18H21N3O3/c1-13-17(24-12-19-13)18(23)20-15-10-16(22)21(11-15)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,20,23)
• InChIKey: AXODZFBARXIELF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1903515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7421753
• LogD (pH = 7.4): 0.7421693
• Log P: 0.7421755
• 摩尔折射率: 89.2809 cm^3
• 极化性: 33.90672 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.17
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6