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

• ChemBase编号: 780409
• 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)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(c1ccccc1)C)Cc1cscc1
• InChI: InChI=1S/C18H18N2O2S/c1-13(15-6-4-3-5-7-15)16-10-17(22-19-16)18(21)20(2)11-14-8-9-23-12-14/h3-10,12-13H,11H2,1-2H3
• InChIKey: UFEVAVMTVMUXHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5693958
• LogD (pH = 7.4): 3.569396
• Log P: 3.569396
• 摩尔折射率: 91.8556 cm^3
• 极化性: 34.280293 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.34
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5