N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 724921
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C13H18N4O4/c1-8(2)4-9-5-10(20-16-9)13(18)14-6-11-15-12(7-19-3)21-17-11/h5,8H,4,6-7H2,1-3H3,(H,14,18)
• InChIKey: WRGQGXNTJINNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.6
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: -0.07

JChem

• 摩尔折射率: 75.3541 cm^3
• 极化性: 27.536375 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.106147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89825356
• LogD (pH = 7.4): 0.89817727
• Log P: 0.89825535