{4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-oxazepan-6-yl}methanol

• ChemBase ID: 640183
• Molecular Formular: C14H15ClF3NO3
• Molecular Mass: 337.7220096
• Monoisotopic Mass: 337.06925569
• SMILES: c1(C(=O)N2CC(COCC2)CO)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H15ClF3NO3/c15-12-2-1-10(14(16,17)18)5-11(12)13(21)19-3-4-22-8-9(6-19)7-20/h1-2,5,9,20H,3-4,6-8H2
• InChIKey: VSRGLZURBMRCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-oxazepan-6-yl}methanol
• IUPAC Traditional name: {4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-oxazepan-6-yl}methanol
• Synonyms: {4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-oxazepan-6-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8983147
• LogD (pH = 7.4): 1.8983148
• Log P: 1.8983148
• Molar Refractivity: 75.6325 cm^3
• Polarizability: 28.043604 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -3.03
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3