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

• ChemBase编号: 491688
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C1(C(=O)NC(Cc2cscc2)C)ON=C(C1)CCc1ccccc1
• Canonical SMILES: CC(Cc1cscc1)NC(=O)C1ON=C(C1)CCc1ccccc1
• InChI: InChI=1S/C19H22N2O2S/c1-14(11-16-9-10-24-13-16)20-19(22)18-12-17(21-23-18)8-7-15-5-3-2-4-6-15/h2-6,9-10,13-14,18H,7-8,11-12H2,1H3,(H,20,22)
• InChIKey: DFMFDPCPPAPAHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.905159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.014874
• LogD (pH = 7.4): 4.02763
• Log P: 4.027795
• 摩尔折射率: 95.403 cm^3
• 极化性: 36.96818 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: 4.36
• LOG S: -4.44
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 7