2-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)-4-methylbenzonitrile

• ChemBase ID: 785871
• Molecular Formular: C19H19FN2O
• Molecular Mass: 310.3653632
• Monoisotopic Mass: 310.14814146
• SMILES: C1(c2ccc(cc2)F)(CNc2c(C#N)ccc(c2)C)COCC1
• Canonical SMILES: N#Cc1ccc(cc1NCC1(COCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H19FN2O/c1-14-2-3-15(11-21)18(10-14)22-12-19(8-9-23-13-19)16-4-6-17(20)7-5-16/h2-7,10,22H,8-9,12-13H2,1H3
• InChIKey: VZGMHUWEICGCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)-4-methylbenzonitrile
• IUPAC Traditional name: 2-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)-4-methylbenzonitrile
• Synonyms: 2-({[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}amino)-4-methylbenzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.529705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6013992
• LogD (pH = 7.4): 3.6031516
• Log P: 3.603174
• Molar Refractivity: 90.2626 cm^3
• Polarizability: 33.398167 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.8
• LOG S: -4.97
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4