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

• ChemBase编号: 347253
• 分子式: C18H22N2O5S2
• 平均质量: 410.50768
• 单一同位素质量: 410.09701381
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C18H22N2O5S2/c1-23-18(22)13(8-9-26-2)19-17(21)14-10-12(25-20-14)11-24-15-6-4-5-7-16(15)27-3/h4-7,10,13H,8-9,11H2,1-3H3,(H,19,21)
• InChIKey: COAMQWWVGSPVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(methylsulfanyl)-2-({5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)butanoate
• IUPAC传统名: methyl 4-(methylsulfanyl)-2-({5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)butanoate
• 别名: methyl N-[(5-{[2-(methylthio)phenoxy]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): 2.757048
• LogD (pH = 7.4): 2.7570424
• Log P: 2.757048
• 摩尔折射率: 107.2516 cm^3
• 极化性: 41.097374 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.91
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8