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

• ChemBase编号: 477316
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)CN1CC(CC1=O)c1ccccc1)C
• InChI: InChI=1S/C18H22N4O3/c1-3-15-19-20-16(25-15)11-21(2)18(24)12-22-10-14(9-17(22)23)13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3
• InChIKey: FRMKQOWHZCVTDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.427053
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13608378
• LogD (pH = 7.4): -0.13608374
• Log P: -0.13608374
• 摩尔折射率: 93.3542 cm^3
• 极化性: 35.094612 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: 1.01
• LOG S: -2.56
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6