N-{2-[5-methyl-4-({methyl[(4-oxo-4H-chromen-3-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide

• ChemBase ID: 421280
• Molecular Formular: C23H23N3O5S
• Molecular Mass: 453.51082
• Monoisotopic Mass: 453.13584185
• SMILES: c1(nc(c(o1)C)CN(Cc1c(=O)c2c(oc1)cccc2)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1coc2c(c1=O)cccc2)Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C
• InChI: InChI=1S/C23H23N3O5S/c1-15-20(24-23(31-15)17-8-4-6-10-19(17)25-32(3,28)29)13-26(2)12-16-14-30-21-11-7-5-9-18(21)22(16)27/h4-11,14,25H,12-13H2,1-3H3
• InChIKey: FZQNRZIQTKBJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-methyl-4-({methyl[(4-oxo-4H-chromen-3-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[5-methyl-4-({methyl[(4-oxochromen-3-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide
• Synonyms: N-{2-[5-methyl-4-({methyl[(4-oxo-4H-chromen-3-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.506368
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2822907
• LogD (pH = 7.4): 1.6068227
• Log P: 1.6997644
• Molar Refractivity: 130.881 cm^3
• Polarizability: 47.4326 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.92
• LOG S: -2.91
• Polar Surface Area: 105.65 Å^2
• Rotatable Bonds: 6