ethyl 5-[({5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)methyl]furan-2-carboxylate

• ChemBase编号: 455088
• 分子式: C20H20N2O6S
• 平均质量: 416.4476
• 单一同位素质量: 416.10420737
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C20H20N2O6S/c1-3-25-20(24)17-9-8-13(27-17)11-21-19(23)15-10-14(28-22-15)12-26-16-6-4-5-7-18(16)29-2/h4-10H,3,11-12H2,1-2H3,(H,21,23)
• InChIKey: XNKWPKZLRXPJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[({5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)methyl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[({5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)methyl]furan-2-carboxylate
• 别名: ethyl 5-({[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 11.92521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9779837
• LogD (pH = 7.4): 2.9779723
• Log P: 2.9779837
• 摩尔折射率: 108.4702 cm^3
• 极化性: 40.82099 Å^3
• 极化表面积: 103.8 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: 7
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.26
• 极化表面积: 103.8 Å^2
• 可自由旋转的化学键: 7