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

• ChemBase编号: 708727
• 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)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C)O
• InChI: InChI=1S/C17H19N3O5S/c1-10-18-13-5-12(3-4-15(13)26-10)24-9-16-19-14(8-25-16)17(23)20(2)6-11(22)7-21/h3-5,8,11,21-22H,6-7,9H2,1-2H3
• InChIKey: LDSHHKUXGQIQME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17863308
• LogD (pH = 7.4): 0.18176182
• Log P: 0.18180197
• 摩尔折射率: 93.4362 cm^3
• 极化性: 37.005062 Å^3
• 极化表面积: 108.92 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: 2
• Log P: -1.43
• LOG S: -2.04
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 7