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

• ChemBase编号: 344444
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(no1)C(C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1onc(n1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-12(2)14-5-7-16(8-6-14)24-11-15(9-18(24)25)20(26)21-10-17-22-19(13(3)4)23-27-17/h5-8,12-13,15H,9-11H2,1-4H3,(H,21,26)
• InChIKey: XXWVDCFMXJVJPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.815617
• LogD (pH = 7.4): 2.8156135
• Log P: 2.815617
• 摩尔折射率: 102.3093 cm^3
• 极化性: 38.674942 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.51
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6