ethyl 2-{1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}acetate

• ChemBase编号: 389946
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1noc(c1)COc1c(C)cccc1C)C
• InChI: InChI=1S/C18H22N2O5/c1-5-23-16(21)10-20(4)18(22)15-9-14(25-19-15)11-24-17-12(2)7-6-8-13(17)3/h6-9H,5,10-11H2,1-4H3
• InChIKey: WJMYEUTUZGIMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}acetate
• IUPAC传统名: ethyl 2-{1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}acetate
• 别名: ethyl N-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.515965
• LogD (pH = 7.4): 2.515965
• Log P: 2.515965
• 摩尔折射率: 92.6378 cm^3
• 极化性: 34.833015 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.04
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6