1-cyclohexanecarbonyl-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 785691
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N(Cc2nc(on2)CC)C)CCC1
• Canonical SMILES: CCc1onc(n1)CN(C(=O)C1CCCN1C(=O)C1CCCCC1)C
• InChI: InChI=1S/C18H28N4O3/c1-3-16-19-15(20-25-16)12-21(2)18(24)14-10-7-11-22(14)17(23)13-8-5-4-6-9-13/h13-14H,3-12H2,1-2H3
• InChIKey: VCKRTABIEUVPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylprolinamide

理论计算性质

JChem

• Acid pKa: 19.986437
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0951898
• LogD (pH = 7.4): 2.0951903
• Log P: 2.0951903
• 摩尔折射率: 94.255 cm^3
• 极化性: 35.83928 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 1.23
• LOG S: -2.79
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5