N-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 514129
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: n1(c2c(cc(cc2)F)CNC2Cc3c(OC2)c(OC)ccc3)nccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C20H20FN3O2/c1-25-19-5-2-4-14-11-17(13-26-20(14)19)22-12-15-10-16(21)6-7-18(15)24-9-3-8-23-24/h2-10,17,22H,11-13H2,1H3
• InChIKey: LQTNZPPCAFLUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-8-methoxy-3-chromanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2922704
• LogD (pH = 7.4): 1.7381756
• Log P: 3.346149
• Molar Refractivity: 97.8793 cm^3
• Polarizability: 37.927547 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: -3.84
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 4