N-hydroxy-4-{4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl}oxane-4-carboxamide

• ChemBase编号: 4599
• 分子式: C19H18F3NO6S
• 平均质量: 445.4095296
• 单一同位素质量: 445.08069296
• SMILES: C1C(C(=O)NO)(CCOC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)C(F)(F)F
• Canonical SMILES: ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)
• InChIKey: FOSWRYKPHVPIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-hydroxy-4-{4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl}oxane-4-carboxamide
• IUPAC传统名: N-hydroxy-4-{4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl}oxane-4-carboxamide
• 别名: N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide

登记号

• PubChem SID: 160968031; 99443416
• PubChem CID: 9933197

理论计算性质

JChem

• Acid pKa: 8.660623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5051515
• LogD (pH = 7.4): 2.4823627
• Log P: 2.5054498
• 摩尔折射率: 100.2138 cm^3
• 极化性: 38.938587 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: -4.0
• 溶解度: 4.41e-02 g/l

详细说明

DrugBank - DB06945

Drug information: experimental