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

• ChemBase编号: 433862
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(C(=O)CC(C(=O)N(CCc2nc(on2)C)C)C1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C14H22N4O3/c1-9(2)18-8-11(7-13(18)19)14(20)17(4)6-5-12-15-10(3)21-16-12/h9,11H,5-8H2,1-4H3
• InChIKey: PXFSJSWQVYDVCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06292156
• LogD (pH = 7.4): -0.06292145
• Log P: -0.06292144
• 摩尔折射率: 77.903 cm^3
• 极化性: 29.235935 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.78
• LOG S: -1.99
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5