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

• ChemBase编号: 845675
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc(no2)C)CC)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C)Cc1onc(n1)C
• InChI: InChI=1S/C20H26N4O3/c1-5-23(12-18-21-14(4)22-27-18)20(26)16-10-19(25)24(11-16)17-8-6-15(7-9-17)13(2)3/h6-9,13,16H,5,10-12H2,1-4H3
• InChIKey: QJLPKYHIWLAOKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 79.54 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.266562
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2153566
• LogD (pH = 7.4): 2.2153566
• Log P: 2.2153566
• 摩尔折射率: 102.7532 cm^3
• 极化性: 38.675404 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6