methyl 2-[(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]-4-(methylsulfanyl)butanoate

• ChemBase编号: 405859
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C17H21N3O5S/c1-11-4-5-12(9-18-11)24-10-13-8-15(20-25-13)16(21)19-14(6-7-26-3)17(22)23-2/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,19,21)
• InChIKey: BHOROZZBKKNWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-[(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]-4-(methylsulfanyl)butanoate
• 别名: methyl N-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]methioninate

理论计算性质

JChem

• Acid pKa: 12.243551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8338163
• LogD (pH = 7.4): 1.0390861
• Log P: 1.0425286
• 摩尔折射率: 96.9273 cm^3
• 极化性: 37.115067 Å^3
• 极化表面积: 103.55 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: 1.52
• LOG S: -5.05
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 8