3-(2-phenylethyl)-N-[2-(thiophen-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 823879
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: C1(ON=C(C1)CCc1ccccc1)C(=O)NCCc1sccc1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCCc1cccs1
• InChI: InChI=1S/C18H20N2O2S/c21-18(19-11-10-16-7-4-12-23-16)17-13-15(20-22-17)9-8-14-5-2-1-3-6-14/h1-7,12,17H,8-11,13H2,(H,19,21)
• InChIKey: ROKQDYQLGVVUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-N-[2-(thiophen-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-phenylethyl)-N-[2-(thiophen-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(2-phenylethyl)-N-[2-(2-thienyl)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.950076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7321987
• LogD (pH = 7.4): 3.743513
• Log P: 3.7436593
• 摩尔折射率: 90.8787 cm^3
• 极化性: 35.130093 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.56
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 7