2-(2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 348063
• Molecular Formular: C19H21Cl2NO3
• Molecular Mass: 382.28094
• Monoisotopic Mass: 381.0898489
• SMILES: N1(Cc2c(OCCO)cccc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H21Cl2NO3/c20-16-6-5-14(11-17(16)21)19-13-22(7-9-24-19)12-15-3-1-2-4-18(15)25-10-8-23/h1-6,11,19,23H,7-10,12-13H2
• InChIKey: WPIMYJVVBYRYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2239618
• LogD (pH = 7.4): 3.8238583
• Log P: 3.8406985
• Molar Refractivity: 100.3231 cm^3
• Polarizability: 39.369694 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: 3.18
• LOG S: -3.69
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6