N-[2-(5-methyl-4-{[methyl(6-methylhept-5-en-2-yl)amino]methyl}-1,3-oxazol-2-yl)phenyl]methanesulfonamide

• ChemBase ID: 335280
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: c1(nc(c(o1)C)CN(C(CCC=C(C)C)C)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CC(=CCCC(N(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)C)C)C
• InChI: InChI=1S/C21H31N3O3S/c1-15(2)10-9-11-16(3)24(5)14-20-17(4)27-21(22-20)18-12-7-8-13-19(18)23-28(6,25)26/h7-8,10,12-13,16,23H,9,11,14H2,1-6H3
• InChIKey: UAGQREPIMHALLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methyl-4-{[methyl(6-methylhept-5-en-2-yl)amino]methyl}-1,3-oxazol-2-yl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[2-(5-methyl-4-{[methyl(6-methylhept-5-en-2-yl)amino]methyl}-1,3-oxazol-2-yl)phenyl]methanesulfonamide
• Synonyms: N-[2-(4-{[(1,5-dimethyl-4-hexen-1-yl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.450168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3408062
• LogD (pH = 7.4): 1.9052993
• Log P: 2.111007
• Molar Refractivity: 124.6154 cm^3
• Polarizability: 45.190357 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.78
• LOG S: -3.51
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 8