methyl 3-hydroxy-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanoate

• ChemBase编号: 618972
• 分子式: C17H17N3O6S
• 平均质量: 391.39838
• 单一同位素质量: 391.08380628
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(C(=O)OC)CO
• Canonical SMILES: OCC(C(=O)OC)NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C17H17N3O6S/c1-9-18-11-5-10(3-4-14(11)27-9)25-8-15-19-13(7-26-15)16(22)20-12(6-21)17(23)24-2/h3-5,7,12,21H,6,8H2,1-2H3,(H,20,22)
• InChIKey: FQDJRJMCTABSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-hydroxy-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanoate
• IUPAC传统名: methyl 3-hydroxy-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanoate
• 别名: methyl N-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]serinate

理论计算性质

JChem

• Acid pKa: 12.2453165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.42112553
• LogD (pH = 7.4): 0.42424896
• Log P: 0.4242945
• 摩尔折射率: 93.176 cm^3
• 极化性: 37.20705 Å^3
• 极化表面积: 123.78 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: 8
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.3
• 极化表面积: 123.78 Å^2
• 可自由旋转的化学键: 8