2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 629182
• 分子式: C13H10N2O4S
• 平均质量: 290.2945
• 单一同位素质量: 290.03612781
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)O
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)O
• InChI: InChI=1S/C13H10N2O4S/c1-7-14-9-4-8(2-3-11(9)20-7)18-6-12-15-10(5-19-12)13(16)17/h2-5H,6H2,1H3,(H,16,17)
• InChIKey: VFFFSOQYRBUVFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxylic acid
• 别名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0326385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27778593
• LogD (pH = 7.4): -1.3383396
• Log P: 1.4336618
• 摩尔折射率: 69.5658 cm^3
• 极化性: 27.877787 Å^3
• 极化表面积: 85.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.41
• 极化表面积: 85.45 Å^2
• 可自由旋转的化学键: 4