3-(2-phenylethyl)-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 430374
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: C1(ON=C(C1)CCc1ccccc1)C(=O)NCc1cscc1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCc1cscc1
• InChI: InChI=1S/C17H18N2O2S/c20-17(18-11-14-8-9-22-12-14)16-10-15(19-21-16)7-6-13-4-2-1-3-5-13/h1-5,8-9,12,16H,6-7,10-11H2,(H,18,20)
• InChIKey: KSDKELPFAIXMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-phenylethyl)-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(2-phenylethyl)-N-(3-thienylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.913175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3125198
• LogD (pH = 7.4): 3.3224306
• Log P: 3.3225586
• 摩尔折射率: 86.2292 cm^3
• 极化性: 33.2882 Å^3
• 极化表面积: 50.69 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: 3.72
• LOG S: -4.03
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6