N-hydroxy-2-[4-(4-phenoxybenzenesulfonyl)oxan-4-yl]acetamide

• ChemBase编号: 6103
• 分子式: C19H21NO6S
• 平均质量: 391.43814
• 单一同位素质量: 391.1089584
• SMILES: c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)C1(CC(=O)NO)CCOCC1
• Canonical SMILES: ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)
• InChIKey: ARIRIZBKMKMEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-hydroxy-2-[4-(4-phenoxybenzenesulfonyl)oxan-4-yl]acetamide
• IUPAC传统名: N-hydroxy-2-[4-(4-phenoxybenzenesulfonyl)oxan-4-yl]acetamide
• 别名: N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE

登记号

• PubChem SID: 160969528; 99444962
• PubChem CID: 4369

理论计算性质

JChem

• Acid pKa: 8.888123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5600588
• LogD (pH = 7.4): 1.546412
• Log P: 1.5602357
• 摩尔折射率: 98.7893 cm^3
• 极化性: 39.5274 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.72
• LOG S: -3.98
• 溶解度: 4.10e-02 g/l

详细说明

DrugBank - DB08491

Drug information: experimental