3-(2-methylpropyl)-N-[1-(thiophen-2-yl)propan-2-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 394261
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(C(=O)NC(Cc2sccc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(Cc1cccs1)C)C
• InChI: InChI=1S/C15H20N2O2S/c1-10(2)7-12-9-14(19-17-12)15(18)16-11(3)8-13-5-4-6-20-13/h4-6,9-11H,7-8H2,1-3H3,(H,16,18)
• InChIKey: VAUBUPCQLJSBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-[1-(thiophen-2-yl)propan-2-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-[1-(thiophen-2-yl)propan-2-yl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[1-methyl-2-(2-thienyl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.589116
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.238192
• LogD (pH = 7.4): 3.2381682
• Log P: 3.2381933
• 摩尔折射率: 80.5073 cm^3
• 极化性: 30.236462 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.41
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6