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

• ChemBase编号: 681301
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(no1)C1CCCCC1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-18(2,3)22-11-13(9-15(22)23)17(24)19-10-14-20-16(21-25-14)12-7-5-4-6-8-12/h12-13H,4-11H2,1-3H3,(H,19,24)
• InChIKey: LNBLDYVQPDRWLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6415666
• LogD (pH = 7.4): 1.641565
• Log P: 1.6415668
• 摩尔折射率: 94.1473 cm^3
• 极化性: 35.83861 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.73
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5