2-{4-[4-(4-chlorophenoxy)benzenesulfonyl]oxan-4-yl}-N-hydroxyacetamide

• ChemBase编号: 1814
• 分子式: C19H20ClNO6S
• 平均质量: 425.8832
• 单一同位素质量: 425.06998605
• SMILES: ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl
• Canonical SMILES: ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
• InChIKey: QOPFTBAEAJQKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-chlorophenoxy)benzenesulfonyl]oxan-4-yl}-N-hydroxyacetamide
• IUPAC传统名: 2-{4-[4-(4-chlorophenoxy)benzenesulfonyl]oxan-4-yl}-N-hydroxyacetamide
• 别名: 2-{4-[4-(4-Chloro-Phenoxy)-Benzenesulfonyl]-Tetrahydro-Pyran-4-Yl}-N-Hydroxy-Acetamide

登记号

• PubChem SID: 160965270; 46508760
• PubChem CID: 5111

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): 2.1641035
• LogD (pH = 7.4): 2.1504567
• Log P: 2.1642804
• 摩尔折射率: 103.5941 cm^3
• 极化性: 41.440304 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: 2.36
• LOG S: -4.54
• 溶解度: 1.24e-02 g/l

详细说明

DrugBank - DB02049

Drug information: experimental