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

• ChemBase编号: 520512
• 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)COc1cc(NC(=O)C)ccc1)c1c(ccs1)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)OCc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C18H18N2O3S/c1-11-7-8-24-17(11)18-20-16(12(2)23-18)10-22-15-6-4-5-14(9-15)19-13(3)21/h4-9H,10H2,1-3H3,(H,19,21)
• InChIKey: KMBQVHZSKSUSLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.94023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3160217
• LogD (pH = 7.4): 3.3160222
• Log P: 3.3160224
• 摩尔折射率: 104.3664 cm^3
• 极化性: 35.777367 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.75
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5