2-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]benzonitrile

• ChemBase ID: 653618
• Molecular Formular: C18H14Cl2N2O2
• Molecular Mass: 361.22196
• Monoisotopic Mass: 360.04323306
• SMILES: C(=O)(N1CC(c2cc(c(cc2)Cl)Cl)OCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H14Cl2N2O2/c19-15-6-5-12(9-16(15)20)17-11-22(7-8-24-17)18(23)14-4-2-1-3-13(14)10-21/h1-6,9,17H,7-8,11H2
• InChIKey: PXUJAUMFDWURAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]benzonitrile
• Synonyms: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9011636
• LogD (pH = 7.4): 3.9011636
• Log P: 3.9011636
• Molar Refractivity: 93.6183 cm^3
• Polarizability: 35.716152 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -4.0
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2