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

• ChemBase ID: 436381
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CNC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O2/c1-25-18-7-3-5-14-9-17(12-26-20(14)18)22-10-15-11-23-24-19(15)13-4-2-6-16(21)8-13/h2-8,11,17,22H,9-10,12H2,1H3,(H,23,24)
• InChIKey: KIOZMOHFZWQOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.419036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5069908
• LogD (pH = 7.4): 1.881089
• Log P: 3.5975902
• Molar Refractivity: 97.9692 cm^3
• Polarizability: 38.605637 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.65
• LOG S: -3.45
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 4