3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

• ChemBase编号: 597005
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: n1c(onc1CC(C)C)C(NC(=O)CCc1c(onc1C)C)C
• Canonical SMILES: O=C(NC(c1onc(n1)CC(C)C)C)CCc1c(C)noc1C
• InChI: InChI=1S/C16H24N4O3/c1-9(2)8-14-18-16(23-20-14)11(4)17-15(21)7-6-13-10(3)19-22-12(13)5/h9,11H,6-8H2,1-5H3,(H,17,21)
• InChIKey: VSERQNMXTIDUAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.06684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4298913
• LogD (pH = 7.4): 2.4299362
• Log P: 2.4299455
• 摩尔折射率: 87.3192 cm^3
• 极化性: 32.3126 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.65
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7