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

• ChemBase编号: 626832
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: n1c(onc1CC(C)C)C(NC(=O)C1(COC)CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)NC(c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C15H25N3O3/c1-10(2)8-12-17-13(21-18-12)11(3)16-14(19)15(9-20-4)6-5-7-15/h10-11H,5-9H2,1-4H3,(H,16,19)
• InChIKey: REUNBCZPTIWSAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.384089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4207199
• LogD (pH = 7.4): 2.420716
• Log P: 2.42072
• 摩尔折射率: 79.8402 cm^3
• 极化性: 30.515995 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.19
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7