3-(1-phenylethyl)-N-[2-(thiophen-2-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 331955
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: c1(cc(no1)C(c1ccccc1)C)C(=O)NCCc1sccc1
• Canonical SMILES: O=C(c1onc(c1)C(c1ccccc1)C)NCCc1cccs1
• InChI: InChI=1S/C18H18N2O2S/c1-13(14-6-3-2-4-7-14)16-12-17(22-20-16)18(21)19-10-9-15-8-5-11-23-15/h2-8,11-13H,9-10H2,1H3,(H,19,21)
• InChIKey: KFWSXFWEEHQCEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.422359
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.76682
• LogD (pH = 7.4): 3.7667842
• Log P: 3.7668207
• 摩尔折射率: 91.6084 cm^3
• 极化性: 34.28342 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: 3.86
• LOG S: -5.82
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6