4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 569616
• Molecular Formular: C18H20ClN3O
• Molecular Mass: 329.8239
• Monoisotopic Mass: 329.12948996
• SMILES: c1(cn(c(c1)C#N)CC)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN3O/c1-2-22-12-14(9-17(22)10-20)11-21-7-8-23-18(13-21)15-3-5-16(19)6-4-15/h3-6,9,12,18H,2,7-8,11,13H2,1H3
• InChIKey: NLIBJINSRQPERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• Synonyms: 4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3838856
• LogD (pH = 7.4): 3.4561975
• Log P: 3.5208924
• Molar Refractivity: 92.766 cm^3
• Polarizability: 35.61581 Å^3
• Polar Surface Area: 41.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -3.3
• Polar Surface Area: 41.19 Å^2
• Rotatable Bonds: 4