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

• ChemBase编号: 393207
• 分子式: C18H18N4O5
• 平均质量: 370.35932
• 单一同位素质量: 370.1277197
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1nc(on1)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1noc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H18N4O5/c1-10(2)5-12-7-15(26-21-12)17(23)19-8-16-20-18(27-22-16)11-3-4-13-14(6-11)25-9-24-13/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,19,23)
• InChIKey: OOYIWRPFLOZTKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.117224
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6582618
• LogD (pH = 7.4): 2.6581874
• Log P: 2.6582634
• 摩尔折射率: 105.3285 cm^3
• 极化性: 35.841133 Å^3
• 极化表面积: 112.51 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: 8
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.34
• 极化表面积: 112.51 Å^2
• 可自由旋转的化学键: 6