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

• ChemBase编号: 762552
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(on1)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCCc1noc(n1)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)14-4-6-16(7-5-14)23-11-15(10-18(23)24)19(25)20-9-8-17-21-13(3)26-22-17/h4-7,12,15H,8-11H2,1-3H3,(H,20,25)
• InChIKey: SQFDNSOFPLYLHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.820766
• Log P: 1.820766
• 摩尔折射率: 97.8073 cm^3
• 极化性: 36.841995 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.835685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.820766

Provided by Chembridge

• Log P: 2.51
• LOG S: -3.94
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1