4-{[4-(4-chlorophenoxy)benzenesulfonyl]methyl}-N-hydroxyoxane-4-carboxamide

• ChemBase编号: 6102
• 分子式: C19H20ClNO6S
• 平均质量: 425.8832
• 单一同位素质量: 425.06998605
• SMILES: c1c(ccc(c1)Oc1ccc(cc1)S(=O)(=O)CC1(CCOCC1)C(=O)NO)Cl
• Canonical SMILES: ONC(=O)C1(CCOCC1)CS(=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)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
• InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-chlorophenoxy)benzenesulfonyl]methyl}-N-hydroxyoxane-4-carboxamide
• IUPAC传统名: 4-{[4-(4-chlorophenoxy)benzenesulfonyl]methyl}-N-hydroxyoxane-4-carboxamide
• 别名: 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE

登记号

• PubChem SID: 99444961; 160969527
• PubChem CID: 3342298

理论计算性质

JChem

• Acid pKa: 8.824364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2512267
• LogD (pH = 7.4): 2.2354622
• Log P: 2.2514315
• 摩尔折射率: 104.0198 cm^3
• 极化性: 41.44057 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: 2.41
• LOG S: -4.57
• 溶解度: 1.15e-02 g/l

详细说明

DrugBank - DB08490

Drug information: experimental