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

• ChemBase编号: 443650
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C21H28N2O5/c1-5-27-20(24)11-17-13-26-9-8-23(17)12-18-15(3)28-21(22-18)16-6-7-19(25-4)14(2)10-16/h6-7,10,17H,5,8-9,11-13H2,1-4H3
• InChIKey: QGDIDPQBGFCMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-3-yl)acetate
• 别名: ethyl (4-{[2-(4-methoxy-3-methylphenyl)-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): 2.1994016
• LogD (pH = 7.4): 2.5695372
• Log P: 2.577052
• 摩尔折射率: 115.59 cm^3
• 极化性: 41.466812 Å^3
• 极化表面积: 74.03 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: 3.2
• LOG S: -2.67
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5