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

• ChemBase编号: 766093
• 分子式: C17H16N2O4S
• 平均质量: 344.38494
• 单一同位素质量: 344.083078
• SMILES: c1(nc(c(o1)C)COc1c(C(=O)OC)nccc1)c1c(ccs1)C
• Canonical SMILES: COC(=O)c1ncccc1OCc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C17H16N2O4S/c1-10-6-8-24-15(10)16-19-12(11(2)23-16)9-22-13-5-4-7-18-14(13)17(20)21-3/h4-8H,9H2,1-3H3
• InChIKey: FLWBTRILFCMYMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0497718
• LogD (pH = 7.4): 3.0499644
• Log P: 3.0499668
• 摩尔折射率: 98.9998 cm^3
• 极化性: 34.468777 Å^3
• 极化表面积: 74.45 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: 6
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.36
• 极化表面积: 74.45 Å^2
• 可自由旋转的化学键: 6