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

• ChemBase编号: 448754
• 分子式: C16H18ClN3O5S
• 平均质量: 399.84922
• 单一同位素质量: 399.06556937
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C16H18ClN3O5S/c1-23-16(22)13(3-4-26-2)19-15(21)14-6-12(25-20-14)9-24-11-5-10(17)7-18-8-11/h5-8,13H,3-4,9H2,1-2H3,(H,19,21)
• InChIKey: GFHZLUKWHVMZBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.94
• 极化表面积: 103.55 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.243551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5142081
• LogD (pH = 7.4): 1.515185
• Log P: 1.5152031
• 摩尔折射率: 97.1406 cm^3
• 极化性: 37.320217 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 10