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

• ChemBase编号: 821059
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C20H26N2O4/c1-4-25-19(23)11-17-13-24-9-8-22(17)12-18-15(3)26-20(21-18)16-7-5-6-14(2)10-16/h5-7,10,17H,4,8-9,11-13H2,1-3H3
• InChIKey: QNAQTDFBXINLCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3484359
• LogD (pH = 7.4): 2.7269506
• Log P: 2.7347236
• 摩尔折射率: 109.1268 cm^3
• 极化性: 38.94005 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.18
• LOG S: -2.74
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5