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

• ChemBase编号: 537686
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: n1c(onc1CCN(C(=O)CN1C(=O)C(CC1)C)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)CN1CCC(C1=O)C
• InChI: InChI=1S/C15H22N4O3/c1-10-5-8-19(15(10)21)9-13(20)18(2)7-6-12-16-14(22-17-12)11-3-4-11/h10-11H,3-9H2,1-2H3
• InChIKey: RYYXIQLFYNIJEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.508373
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5442098
• LogD (pH = 7.4): 0.54420984
• Log P: 0.54420984
• 摩尔折射率: 80.708 cm^3
• 极化性: 30.35165 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: -0.89
• LOG S: -1.98
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6