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

• ChemBase编号: 436688
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)C1)Cc1ccc(cc1)C)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccc(cc1)C)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)19-22-17(27-23-19)8-9-21-20(26)16-10-18(25)24(12-16)11-15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3,(H,21,26)
• InChIKey: DDPTUOXQUNOKFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.098841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3524923
• LogD (pH = 7.4): 2.3524923
• Log P: 2.3524923
• 摩尔折射率: 102.6941 cm^3
• 极化性: 38.68704 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: 2.18
• LOG S: -3.76
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7