N-{3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]phenyl}acetamide

• ChemBase编号: 860533
• 分子式: C15H12N2O2S
• 平均质量: 284.33298
• 单一同位素质量: 284.06194863
• SMILES: s1c(c2nocc2)ccc1c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1ccc(s1)c1ccon1
• InChI: InChI=1S/C15H12N2O2S/c1-10(18)16-12-4-2-3-11(9-12)14-5-6-15(20-14)13-7-8-19-17-13/h2-9H,1H3,(H,16,18)
• InChIKey: GDXLLIWXYLQTOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]phenyl}acetamide
• 别名: N-[3-(5-isoxazol-3-yl-2-thienyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.157389
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0296566
• LogD (pH = 7.4): 3.0296566
• Log P: 3.0296566
• 摩尔折射率: 78.9374 cm^3
• 极化性: 31.771273 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.47
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3