2-(3,4-dichlorophenyl)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]morpholine

• ChemBase ID: 417437
• Molecular Formular: C16H19Cl2N3O
• Molecular Mass: 340.24756
• Monoisotopic Mass: 339.0905176
• SMILES: c1(n(ccn1)CC)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCn1ccnc1CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H19Cl2N3O/c1-2-21-6-5-19-16(21)11-20-7-8-22-15(10-20)12-3-4-13(17)14(18)9-12/h3-6,9,15H,2,7-8,10-11H2,1H3
• InChIKey: BAFWYWOGVDDYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]morpholine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-4-[(1-ethylimidazol-2-yl)methyl]morpholine
• Synonyms: 2-(3,4-dichlorophenyl)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.43
• LOG S: -3.6
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.657153
• LogD (pH = 7.4): 3.2054791
• Log P: 3.2236521
• Molar Refractivity: 89.4947 cm^3
• Polarizability: 34.81197 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0