ethyl 1-(2-ethyl-4-methyl-1,3-oxazole-5-amido)cyclobutane-1-carboxylate

• ChemBase编号: 865490
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: c1(C(=O)NC2(C(=O)OCC)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCOC(=O)C1(CCC1)NC(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C14H20N2O4/c1-4-10-15-9(3)11(20-10)12(17)16-14(7-6-8-14)13(18)19-5-2/h4-8H2,1-3H3,(H,16,17)
• InChIKey: FGXUAKVTRDTOHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-ethyl-4-methyl-1,3-oxazole-5-amido)cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-(2-ethyl-4-methyl-1,3-oxazole-5-amido)cyclobutane-1-carboxylate
• 别名: ethyl 1-{[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]amino}cyclobutanecarboxylate

理论计算性质

JChem

• Acid pKa: 12.664381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9833904
• LogD (pH = 7.4): 0.983389
• Log P: 0.9833911
• 摩尔折射率: 71.7334 cm^3
• 极化性: 27.546316 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.4
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6