ethyl 2-{1-[5-(4-acetylphenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}acetate

• ChemBase编号: 589941
• 分子式: C18H20N2O6
• 平均质量: 360.3612
• 单一同位素质量: 360.13213637
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C18H20N2O6/c1-4-24-17(22)10-20(3)18(23)16-9-15(26-19-16)11-25-14-7-5-13(6-8-14)12(2)21/h5-9H,4,10-11H2,1-3H3
• InChIKey: BLLUTCNBBQTBQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[5-(4-acetylphenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}acetate
• IUPAC传统名: ethyl 2-{1-[5-(4-acetylphenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}acetate
• 别名: ethyl N-({5-[(4-acetylphenoxy)methyl]-3-isoxazolyl}carbonyl)-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0467697
• LogD (pH = 7.4): 1.0467697
• Log P: 1.0467697
• 摩尔折射率: 92.9582 cm^3
• 极化性: 35.08365 Å^3
• 极化表面积: 98.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.94
• 极化表面积: 98.94 Å^2
• 可自由旋转的化学键: 7