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

• ChemBase编号: 863689
• 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)NCc1nc(no1)CC)c1ccc(cc1)C(C)C
• Canonical SMILES: CCc1noc(n1)CNC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-4-16-21-17(26-22-16)10-20-19(25)14-9-18(24)23(11-14)15-7-5-13(6-8-15)12(2)3/h5-8,12,14H,4,9-11H2,1-3H3,(H,20,25)
• InChIKey: MPCWJCDBYNELHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.377552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2789555
• LogD (pH = 7.4): 2.2789514
• Log P: 2.2789555
• 摩尔折射率: 97.7348 cm^3
• 极化性: 36.840523 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: 1.53
• LOG S: -3.1
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6