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

• ChemBase编号: 821207
• 分子式: C16H16ClFN2O5
• 平均质量: 370.7600432
• 单一同位素质量: 370.07317752
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1noc(c1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C16H16ClFN2O5/c1-3-23-15(21)8-20(2)16(22)13-7-11(25-19-13)9-24-14-5-4-10(18)6-12(14)17/h4-7H,3,8-9H2,1-2H3
• InChIKey: QPODKVVXBDMJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}acetate
• IUPAC传统名: ethyl 2-{1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}acetate
• 别名: ethyl N-({5-[(2-chloro-4-fluorophenoxy)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): 2.235869
• LogD (pH = 7.4): 2.235869
• Log P: 2.235869
• 摩尔折射率: 87.5766 cm^3
• 极化性: 33.070107 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: 2.46
• LOG S: -4.26
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6