1-[2-(4-chloro-3-fluorophenyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 590814
• Molecular Formular: C19H21ClFNO3
• Molecular Mass: 365.8263432
• Monoisotopic Mass: 365.11939944
• SMILES: c1(c2c(OCC(CN3CCOCC3)O)cccc2)cc(c(cc1)Cl)F
• Canonical SMILES: OC(CN1CCOCC1)COc1ccccc1c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C19H21ClFNO3/c20-17-6-5-14(11-18(17)21)16-3-1-2-4-19(16)25-13-15(23)12-22-7-9-24-10-8-22/h1-6,11,15,23H,7-10,12-13H2
• InChIKey: KADUHZZXSZHOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chloro-3-fluorophenyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-(4-chloro-3-fluorophenyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-[(4'-chloro-3'-fluorobiphenyl-2-yl)oxy]-3-morpholin-4-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1190767
• LogD (pH = 7.4): 3.293775
• Log P: 3.3793557
• Molar Refractivity: 95.7347 cm^3
• Polarizability: 38.498135 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.64
• LOG S: -3.97
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6