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

• ChemBase编号: 579901
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: c1(C(=O)N(Cc2cscc2)C)onc(c1)CCc1ccccc1
• Canonical SMILES: CN(C(=O)c1onc(c1)CCc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C18H18N2O2S/c1-20(12-15-9-10-23-13-15)18(21)17-11-16(19-22-17)8-7-14-5-3-2-4-6-14/h2-6,9-11,13H,7-8,12H2,1H3
• InChIKey: VLAWKAZJASNROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-phenylethyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(2-phenylethyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-methyl-3-(2-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): 3.4709778
• LogD (pH = 7.4): 3.4709785
• Log P: 3.4709785
• 摩尔折射率: 91.8821 cm^3
• 极化性: 34.207504 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 3.38
• LOG S: -4.55
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6