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

• ChemBase编号: 515884
• 分子式: C17H18ClFN2O5S
• 平均质量: 416.8516232
• 单一同位素质量: 416.06089859
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1noc(c1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H18ClFN2O5S/c1-24-17(23)13(5-6-27-2)20-16(22)14-8-11(26-21-14)9-25-15-4-3-10(19)7-12(15)18/h3-4,7-8,13H,5-6,9H2,1-2H3,(H,20,22)
• InChIKey: RXWHTVYUUDIQHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.243552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8755774
• LogD (pH = 7.4): 2.875572
• Log P: 2.8755774
• 摩尔折射率: 99.5139 cm^3
• 极化性: 37.943462 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -6.24
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8