ethyl 2-[2-(4-chlorophenyl)morpholin-4-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 430684
• 分子式: C16H17ClN2O4
• 平均质量: 336.77018
• 单一同位素质量: 336.08768471
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H17ClN2O4/c1-2-21-15(20)13-10-23-16(18-13)19-7-8-22-14(9-19)11-3-5-12(17)6-4-11/h3-6,10,14H,2,7-9H2,1H3
• InChIKey: YUXMWJZADGGDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(4-chlorophenyl)morpholin-4-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[2-(4-chlorophenyl)morpholin-4-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[2-(4-chlorophenyl)morpholin-4-yl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6233506
• LogD (pH = 7.4): 3.6233506
• Log P: 3.4233508
• 摩尔折射率: 85.2333 cm^3
• 极化性: 32.599236 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.65
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5