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

• ChemBase编号: 854664
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc(no2)C)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N(Cc1onc(n1)C)C)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)14-5-7-16(8-6-14)23-10-15(9-18(23)24)19(25)22(4)11-17-20-13(3)21-26-17/h5-8,12,15H,9-11H2,1-4H3
• InChIKey: UAPQEUJYWJDRLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.2669
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8655725
• LogD (pH = 7.4): 1.8655725
• Log P: 1.8655725
• 摩尔折射率: 98.0046 cm^3
• 极化性: 36.840744 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: 1.3
• LOG S: -2.91
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5