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

• ChemBase编号: 674534
• 分子式: C17H19N3O6S
• 平均质量: 393.41426
• 单一同位素质量: 393.09945634
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(CO)(CO)CO
• Canonical SMILES: OCC(NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)(CO)CO
• InChI: InChI=1S/C17H19N3O6S/c1-10-18-12-4-11(2-3-14(12)27-10)25-6-15-19-13(5-26-15)16(24)20-17(7-21,8-22)9-23/h2-5,21-23H,6-9H2,1H3,(H,20,24)
• InChIKey: WCDUXMYJPDQDJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.370797
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.81137633
• LogD (pH = 7.4): -0.80825156
• Log P: -0.8082074
• 摩尔折射率: 94.7214 cm^3
• 极化性: 37.675995 Å^3
• 极化表面积: 137.94 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: 4
• Log P: 0.0
• LOG S: -3.38
• 极化表面积: 137.94 Å^2
• 可自由旋转的化学键: 8