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

• ChemBase编号: 845078
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nnc(o2)CC)CC)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C21H28N4O3/c1-5-18-22-23-19(28-18)13-24(6-2)21(27)16-11-20(26)25(12-16)17-9-7-15(8-10-17)14(3)4/h7-10,14,16H,5-6,11-13H2,1-4H3
• InChIKey: XQAZIHOCJFTOLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.266562
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5255836
• LogD (pH = 7.4): 1.5255836
• Log P: 1.5255836
• 摩尔折射率: 107.5059 cm^3
• 极化性: 40.511074 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.02
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7