(3R)-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 502849
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C17H17N3O4S/c1-10-18-13-6-12(2-3-15(13)25-10)23-9-16-19-14(8-24-16)17(22)20-5-4-11(21)7-20/h2-3,6,8,11,21H,4-5,7,9H2,1H3/t11-/m1/s1
• InChIKey: HFEUIEFFBGGUFG-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-ol
• 别名: (3R)-1-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.826799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7571699
• LogD (pH = 7.4): 0.7602987
• Log P: 0.7603388
• 摩尔折射率: 90.0403 cm^3
• 极化性: 35.628162 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.31
• LOG S: -2.01
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4