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

• ChemBase编号: 540570
• 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)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)(CO)C
• InChI: InChI=1S/C17H19N3O5S/c1-10-18-12-5-11(3-4-14(12)26-10)24-7-15-19-13(6-25-15)16(23)20-17(2,8-21)9-22/h3-6,21-22H,7-9H2,1-2H3,(H,20,23)
• InChIKey: OJNJXNVVBONMQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.40403
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.23553364
• LogD (pH = 7.4): 0.23865871
• Log P: 0.23870258
• 摩尔折射率: 93.1777 cm^3
• 极化性: 37.005135 Å^3
• 极化表面积: 117.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.05
• LOG S: -3.3
• 极化表面积: 117.71 Å^2
• 可自由旋转的化学键: 7