methyl 4-{[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate

• ChemBase编号: 671729
• 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)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1noc(c1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H16ClFN2O5/c1-23-15(21)3-2-6-19-16(22)13-8-11(25-20-13)9-24-14-5-4-10(18)7-12(14)17/h4-5,7-8H,2-3,6,9H2,1H3,(H,19,22)
• InChIKey: KHKJUQZDWFZPTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate
• IUPAC传统名: methyl 4-{[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate
• 别名: methyl 4-[({5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl}carbonyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 12.180342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1810586
• LogD (pH = 7.4): 2.1810524
• Log P: 2.181059
• 摩尔折射率: 87.3857 cm^3
• 极化性: 33.07016 Å^3
• 极化表面积: 90.66 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: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.45
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8