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

• ChemBase编号: 754753
• 分子式: C16H16Cl2N2O4
• 平均质量: 371.21524
• 单一同位素质量: 370.04871236
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H16Cl2N2O4/c1-2-22-15(21)13-9-24-16(19-13)20-5-6-23-14(8-20)10-3-4-11(17)12(18)7-10/h3-4,7,9,14H,2,5-6,8H2,1H3
• InChIKey: PLIMJLLONMIWIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[2-(3,4-dichlorophenyl)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): 4.2273955
• LogD (pH = 7.4): 4.2273955
• Log P: 4.0273952
• 摩尔折射率: 90.0381 cm^3
• 极化性: 34.56826 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: 2.81
• LOG S: -4.31
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5