ethyl 2-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-3-yl)acetate

• ChemBase编号: 401294
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: c1(nc(c(o1)C)CN1C(CC(=O)OCC)COCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1nc(oc1C)c1ccccc1OCC
• InChI: InChI=1S/C21H28N2O5/c1-4-26-19-9-7-6-8-17(19)21-22-18(15(3)28-21)13-23-10-11-25-14-16(23)12-20(24)27-5-2/h6-9,16H,4-5,10-14H2,1-3H3
• InChIKey: SJPPVYAIGVVAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-3-yl)acetate
• 别名: ethyl (4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-morpholinyl)acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0806406
• LogD (pH = 7.4): 2.413996
• Log P: 2.4204388
• 摩尔折射率: 115.2974 cm^3
• 极化性: 41.548702 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.38
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5