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

• ChemBase编号: 753529
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(=O)N(CC(C1)NC(=O)Cc1nonc1C)CCCc1ccccc1
• Canonical SMILES: O=C(Cc1nonc1C)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-13-16(21-25-20-13)11-17(23)19-15-10-18(24)22(12-15)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,19,23)
• InChIKey: KBCRKDBDSKYFEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.897244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.835144
• LogD (pH = 7.4): 0.835144
• Log P: 0.835144
• 摩尔折射率: 92.744 cm^3
• 极化性: 35.099926 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.84
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7