ethyl 2-(4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholin-3-yl)acetate

• ChemBase编号: 761133
• 分子式: C20H24N2O6S
• 平均质量: 420.47936
• 单一同位素质量: 420.1355075
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C20H24N2O6S/c1-3-26-19(23)10-14-12-25-9-8-22(14)20(24)16-11-15(28-21-16)13-27-17-6-4-5-7-18(17)29-2/h4-7,11,14H,3,8-10,12-13H2,1-2H3
• InChIKey: GZYXOZILIXBLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholin-3-yl)acetate
• 别名: ethyl {4-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]-3-morpholinyl}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1956189
• LogD (pH = 7.4): 2.1956189
• Log P: 2.1956189
• 摩尔折射率: 108.7584 cm^3
• 极化性: 41.70999 Å^3
• 极化表面积: 91.1 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: 2.14
• LOG S: -3.66
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 6