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

• ChemBase编号: 785687
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(nc(c(o1)C)COc1c(NC(=O)C)nccc1)c1c(ccs1)C
• Canonical SMILES: CC(=O)Nc1ncccc1OCc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C17H17N3O3S/c1-10-6-8-24-15(10)17-20-13(11(2)23-17)9-22-14-5-4-7-18-16(14)19-12(3)21/h4-8H,9H2,1-3H3,(H,18,19,21)
• InChIKey: GPQASUXCHSOHKY-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}pyridin-2-yl)acetamide
• IUPAC传统名: N-(3-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy}pyridin-2-yl)acetamide
• 别名: N-(3-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methoxy}pyridin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.515773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6823487
• LogD (pH = 7.4): 2.6926417
• Log P: 2.6928074
• 摩尔折射率: 102.523 cm^3
• 极化性: 34.907494 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.36
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5