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

• ChemBase编号: 330143
• 分子式: C16H16ClFN2O5
• 平均质量: 370.7600432
• 单一同位素质量: 370.07317752
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1coc(n1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C16H16ClFN2O5/c1-3-23-15(21)7-20(2)16(22)12-8-25-14(19-12)9-24-13-5-4-10(18)6-11(13)17/h4-6,8H,3,7,9H2,1-2H3
• InChIKey: FALVUOJMKYMCPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9663802
• LogD (pH = 7.4): 1.9663802
• Log P: 1.9663802
• 摩尔折射率: 86.2935 cm^3
• 极化性: 33.066082 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: 2.04
• LOG S: -3.13
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6