2-(4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy}phenyl)acetamide

• ChemBase编号: 821861
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: c1(nc(c(o1)C)COc1ccc(CC(=O)N)cc1)c1c(ccs1)C
• Canonical SMILES: NC(=O)Cc1ccc(cc1)OCc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C18H18N2O3S/c1-11-7-8-24-17(11)18-20-15(12(2)23-18)10-22-14-5-3-13(4-6-14)9-16(19)21/h3-8H,9-10H2,1-2H3,(H2,19,21)
• InChIKey: WBRFDVXCVCYZCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy}phenyl)acetamide
• IUPAC传统名: 2-(4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy}phenyl)acetamide
• 别名: 2-(4-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methoxy}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.364996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.909117
• LogD (pH = 7.4): 2.9091177
• Log P: 2.9091177
• 摩尔折射率: 102.6332 cm^3
• 极化性: 35.78647 Å^3
• 极化表面积: 78.35 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: 1
• Log P: 2.68
• LOG S: -3.99
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6