N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 458796
• 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)NCCc1nc(no1)Cc1ccccc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-20(2,3)24-13-15(12-18(24)25)19(26)21-10-9-17-22-16(23-27-17)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,21,26)
• InChIKey: LSDMYWBWSLJCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1-tert-butyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.163216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6625496
• LogD (pH = 7.4): 1.6625496
• Log P: 1.6625497
• 摩尔折射率: 102.3664 cm^3
• 极化性: 38.762093 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 1.04
• LOG S: -2.79
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7