2-(3-methyl-1,2-oxazol-5-yl)-N-[1-(thiophen-2-yl)butyl]acetamide

• ChemBase编号: 515599
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: n1oc(cc1C)CC(=O)NC(c1sccc1)CCC
• Canonical SMILES: CCCC(c1cccs1)NC(=O)Cc1onc(c1)C
• InChI: InChI=1S/C14H18N2O2S/c1-3-5-12(13-6-4-7-19-13)15-14(17)9-11-8-10(2)16-18-11/h4,6-8,12H,3,5,9H2,1-2H3,(H,15,17)
• InChIKey: BMMGVXIJIRDSKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-(thiophen-2-yl)butyl]acetamide
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-(thiophen-2-yl)butyl]acetamide
• 别名: 2-(3-methylisoxazol-5-yl)-N-[1-(2-thienyl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.300664
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.46466
• LogD (pH = 7.4): 2.4646642
• Log P: 2.464665
• 摩尔折射率: 75.0418 cm^3
• 极化性: 28.601315 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: 1.77
• LOG S: -2.74
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6