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

• ChemBase编号: 315602
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NC(C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C(NC(=O)c1noc(c1)COc1ccccc1SC)(C)C
• InChI: InChI=1S/C17H20N2O5S/c1-17(2,16(21)22-3)18-15(20)12-9-11(24-19-12)10-23-13-7-5-6-8-14(13)25-4/h5-9H,10H2,1-4H3,(H,18,20)
• InChIKey: BNLFJCHFHNFGRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.379231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5383854
• LogD (pH = 7.4): 2.5383816
• Log P: 2.5383854
• 摩尔折射率: 94.8762 cm^3
• 极化性: 36.20165 Å^3
• 极化表面积: 90.66 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: 1
• Log P: 1.39
• LOG S: -3.04
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8