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

• ChemBase编号: 440565
• 分子式: C18H18N2O4S
• 平均质量: 358.41152
• 单一同位素质量: 358.09872807
• SMILES: c1(nc(c(o1)C)COc1c(OCC(=O)N)cccc1)c1sc(cc1)C
• Canonical SMILES: NC(=O)COc1ccccc1OCc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C18H18N2O4S/c1-11-7-8-16(25-11)18-20-13(12(2)24-18)9-22-14-5-3-4-6-15(14)23-10-17(19)21/h3-8H,9-10H2,1-2H3,(H2,19,21)
• InChIKey: TXNYGGXZQLRKTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.764727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7241201
• LogD (pH = 7.4): 2.7241209
• Log P: 2.7241209
• 摩尔折射率: 103.8885 cm^3
• 极化性: 36.49451 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.29
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7