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

• ChemBase编号: 321475
• 分子式: C15H16N2O5S
• 平均质量: 336.36294
• 单一同位素质量: 336.07799262
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C15H16N2O5S/c1-20-14(18)8-16-15(19)11-7-10(22-17-11)9-21-12-5-3-4-6-13(12)23-2/h3-7H,8-9H2,1-2H3,(H,16,19)
• InChIKey: LNZUQYWDHKTFPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.117074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5368553
• LogD (pH = 7.4): 1.536848
• Log P: 1.5368553
• 摩尔折射率: 85.669 cm^3
• 极化性: 32.544952 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: 1.53
• LOG S: -4.36
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6