1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 134269
• 分子式: C15H8F6N2O2
• 平均质量: 362.2266392
• 单一同位素质量: 362.04899683
• SMILES: c1cc2c(cc1C(F)(F)F)[nH]c(=O)n2c1cc(ccc1O)C(F)(F)F
• Canonical SMILES: Oc1ccc(cc1n1c(=O)[nH]c2c1ccc(c2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)
• InChIKey: YLFMCMWKHSDUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-3H-1,3-benzodiazol-2-one
• 别名: 1,3-Dihydro-1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-benzimidazol-2-one; NS 1619

登记号

• CAS号: 153587-01-0
• MDL号: MFCD00928190
• PubChem SID: 24277860; 162228546
• PubChem CID: 4552

理论计算性质

• Acid pKa: 8.307408
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2998276
• LogD (pH = 7.4): 4.2502017
• Log P: 4.300499
• 摩尔折射率: 76.8166 cm^3
• 极化性: 26.644459 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.1 M NaOH: soluble5.2 mg/mL; 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble0.47 mg/mL; DMSO: soluble5.3 mg/mL; ethanol: soluble26.6 mg/mL; H2O: insoluble
• 外观: white powder

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: mouse ... Kcnma1(16531)rat ... Kcnma1(83731)

详细说明

Sigma Aldrich - N170

Biochem/physiol Actions
Selective large conductance Ca2+-activated K+-channel activator.
Caution
Photosensitive
Legal Information
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