N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 375948
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(=O)C(C(=O)N(Cc2nnc(o2)CC)CC)CCN1c1ccccc1
• Canonical SMILES: CCN(C(=O)C1CCN(C1=O)c1ccccc1)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H22N4O3/c1-3-15-19-20-16(25-15)12-21(4-2)17(23)14-10-11-22(18(14)24)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3
• InChIKey: KLBAXJDGDKRCEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042517
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6366014
• LogD (pH = 7.4): 0.63660043
• Log P: 0.63660145
• 摩尔折射率: 93.5209 cm^3
• 极化性: 35.08374 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.74
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6