N-methyl-2-(phenoxymethyl)-N-[1-(thiophen-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 712815
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)nc(oc1)COc1ccccc1
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccccc1)C(c1cccs1)C
• InChI: InChI=1S/C18H18N2O3S/c1-13(16-9-6-10-24-16)20(2)18(21)15-11-23-17(19-15)12-22-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3
• InChIKey: XRNLGYTXFZVTTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2928777
• LogD (pH = 7.4): 3.2928777
• Log P: 3.2928777
• 摩尔折射率: 91.5913 cm^3
• 极化性: 35.054676 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.93
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6