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

• ChemBase编号: 459363
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: c1(C(=O)N2C[C@H](CC2)O)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C17H17N3O4S/c1-10-18-14-6-12(2-3-16(14)25-10)23-9-13-7-15(19-24-13)17(22)20-5-4-11(21)8-20/h2-3,6-7,11,21H,4-5,8-9H2,1H3/t11-/m0/s1
• InChIKey: DKCYFFHDKCYIAZ-NSHDSACASA-N

名称和登记号

名称

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

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): 1.0266168
• LogD (pH = 7.4): 1.0297868
• Log P: 1.0298275
• 摩尔折射率: 91.3234 cm^3
• 极化性: 35.63237 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: 1.18
• LOG S: -4.12
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4