2-(2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 568759
• Molecular Formular: C19H22ClNO3
• Molecular Mass: 347.83588
• Monoisotopic Mass: 347.12882125
• SMILES: N1(Cc2c(OCCO)cccc2)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClNO3/c20-17-7-5-15(6-8-17)19-14-21(9-11-23-19)13-16-3-1-2-4-18(16)24-12-10-22/h1-8,19,22H,9-14H2
• InChIKey: KPFSFYSHPZKVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9707403
• LogD (pH = 7.4): 3.1499958
• Log P: 3.2366538
• Molar Refractivity: 95.5183 cm^3
• Polarizability: 37.4518 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: 2.71
• LOG S: -3.04
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6