N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 756958
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(no1)Cc1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c25-19-11-15(13-24(19)16-8-4-5-9-16)20(26)21-12-18-22-17(23-27-18)10-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,21,26)
• InChIKey: UZVPGLGXZINNGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6685915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8328122
• LogD (pH = 7.4): 1.8328103
• Log P: 1.8328124
• 摩尔折射率: 100.2746 cm^3
• 极化性: 38.042046 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: 1.14
• LOG S: -2.86
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6