2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]morpholine-4-carboxamide

• ChemBase编号: 723638
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: c1(n(nc(c1)C)CC(C)C)NC(=O)N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)C(=O)Nc1cc(nn1CC(C)C)C
• InChI: InChI=1S/C18H28N6O3/c1-5-17-19-15(22-27-17)9-14-11-23(6-7-26-14)18(25)20-16-8-13(4)21-24(16)10-12(2)3/h8,12,14H,5-7,9-11H2,1-4H3,(H,20,25)
• InChIKey: BDFCVUSCXMIHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]morpholine-4-carboxamide
• IUPAC传统名: 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]morpholine-4-carboxamide
• 别名: 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(1-isobutyl-3-methyl-1H-pyrazol-5-yl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.210905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0783155
• LogD (pH = 7.4): 2.078844
• Log P: 2.0788515
• 摩尔折射率: 113.1346 cm^3
• 极化性: 37.926422 Å^3
• 极化表面积: 98.31 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.92
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6