[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase ID: 318441
• Molecular Formular: C20H19FN4O
• Molecular Mass: 350.3894632
• Monoisotopic Mass: 350.15428947
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cc(cc2)F)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H19FN4O/c1-13-17-8-15(21)5-6-18(17)23-20(13)12-25(2)11-16-9-19(24-26-16)14-4-3-7-22-10-14/h3-10,23H,11-12H2,1-2H3
• InChIKey: SVDGKUHCDWGGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC Traditional name: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• Synonyms: 1-(5-fluoro-3-methyl-1H-indol-2-yl)-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.810804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1638008
• LogD (pH = 7.4): 2.8994834
• Log P: 3.4139519
• Molar Refractivity: 99.3617 cm^3
• Polarizability: 39.638145 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -2.91
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5