4-({3-[2-(propan-2-yloxy)phenyl]phenyl}methyl)morpholine

• ChemBase ID: 753154
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: c1(c(c2cc(CN3CCOCC3)ccc2)cccc1)OC(C)C
• Canonical SMILES: CC(Oc1ccccc1c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C20H25NO2/c1-16(2)23-20-9-4-3-8-19(20)18-7-5-6-17(14-18)15-21-10-12-22-13-11-21/h3-9,14,16H,10-13,15H2,1-2H3
• InChIKey: ABMPKLZTDBILPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[2-(propan-2-yloxy)phenyl]phenyl}methyl)morpholine
• IUPAC Traditional name: 4-{[3-(2-isopropoxyphenyl)phenyl]methyl}morpholine
• Synonyms: 4-[(2'-isopropoxybiphenyl-3-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3322031
• LogD (pH = 7.4): 3.7751312
• Log P: 3.9590793
• Molar Refractivity: 94.442 cm^3
• Polarizability: 38.250587 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.97
• LOG S: -3.86
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5