N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}oxan-4-amine

• ChemBase ID: 778262
• Molecular Formular: C21H23FN2O
• Molecular Mass: 338.4185232
• Monoisotopic Mass: 338.17944159
• SMILES: c1([nH]c2c(c1C)cc(CNC1CCOCC1)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC1CCOCC1
• InChI: InChI=1S/C21H23FN2O/c1-14-19-12-15(13-23-18-8-10-25-11-9-18)2-7-20(19)24-21(14)16-3-5-17(22)6-4-16/h2-7,12,18,23-24H,8-11,13H2,1H3
• InChIKey: DRDBCTJVXHBUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}oxan-4-amine
• IUPAC Traditional name: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}oxan-4-amine
• Synonyms: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}tetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.139532
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6064715
• LogD (pH = 7.4): 1.4401333
• Log P: 3.8148925
• Molar Refractivity: 99.1393 cm^3
• Polarizability: 40.476143 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.62
• LOG S: -4.78
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 4