N-(2-hydroxy-3-methoxypropyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 555758
• 分子式: C17H19N3O5S
• 平均质量: 377.41486
• 单一同位素质量: 377.10454172
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)O
• InChI: InChI=1S/C17H19N3O5S/c1-10-19-13-5-12(3-4-15(13)26-10)24-9-16-20-14(8-25-16)17(22)18-6-11(21)7-23-2/h3-5,8,11,21H,6-7,9H2,1-2H3,(H,18,22)
• InChIKey: BQLWHVUBZVQKMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.17825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.59808344
• LogD (pH = 7.4): 0.60120595
• Log P: 0.60125244
• 摩尔折射率: 93.2907 cm^3
• 极化性: 37.07438 Å^3
• 极化表面积: 106.71 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: 7
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.29
• 极化表面积: 106.71 Å^2
• 可自由旋转的化学键: 8