N-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 411437
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: n1(ncc(c1)CNC1Cc2c(OC1)c(OC)ccc2)c1c(F)cccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C20H20FN3O2/c1-25-19-8-4-5-15-9-16(13-26-20(15)19)22-10-14-11-23-24(12-14)18-7-3-2-6-17(18)21/h2-8,11-12,16,22H,9-10,13H2,1H3
• InChIKey: CXKOSBMSFBNNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: N-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-8-methoxy-3-chromanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45117733
• LogD (pH = 7.4): 2.073203
• Log P: 3.346149
• Molar Refractivity: 97.8793 cm^3
• Polarizability: 37.93449 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.96
• LOG S: -4.34
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 4