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

• ChemBase编号: 473199
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(on1)C1CCCC1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C22H28N4O3/c1-14(2)15-7-9-18(10-8-15)26-13-17(11-20(26)27)21(28)23-12-19-24-22(29-25-19)16-5-3-4-6-16/h7-10,14,16-17H,3-6,11-13H2,1-2H3,(H,23,28)
• InChIKey: RUTHSXCKOOWKAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.656546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.185661
• LogD (pH = 7.4): 3.185659
• Log P: 3.185661
• 摩尔折射率: 109.7091 cm^3
• 极化性: 41.62628 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: 2.49
• LOG S: -4.22
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6