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

• ChemBase编号: 588202
• 分子式: C16H17N3O5S
• 平均质量: 363.38828
• 单一同位素质量: 363.08889166
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)O
• InChI: InChI=1S/C16H17N3O5S/c1-9-18-12-4-11(2-3-14(12)25-9)23-8-15-19-13(7-24-15)16(22)17-5-10(21)6-20/h2-4,7,10,20-21H,5-6,8H2,1H3,(H,17,22)
• InChIKey: HELNVVLPTDHYDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176886
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.045043062
• LogD (pH = 7.4): -0.041920576
• Log P: -0.041874085
• 摩尔折射率: 88.5395 cm^3
• 极化性: 35.177494 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: -0.86
• LOG S: -2.42
• 极化表面积: 117.71 Å^2
• 可自由旋转的化学键: 7