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

• ChemBase编号: 348949
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c1(nc(c(o1)C)COc1c(C(=O)OC)nccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)COc1cccnc1C(=O)OC
• InChI: InChI=1S/C20H20N2O5/c1-4-25-16-9-6-5-8-14(16)19-22-15(13(2)27-19)12-26-17-10-7-11-21-18(17)20(23)24-3/h5-11H,4,12H2,1-3H3
• InChIKey: XWZSVIPHQYYRSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9583383
• LogD (pH = 7.4): 2.9585316
• Log P: 2.958534
• 摩尔折射率: 108.2805 cm^3
• 极化性: 38.369396 Å^3
• 极化表面积: 83.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.7
• 极化表面积: 83.68 Å^2
• 可自由旋转的化学键: 8