3-(5-methyl-1H-pyrazol-1-yl)-N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}propanamide

• ChemBase ID: 352121
• Molecular Formular: C25H27N5O4S
• Molecular Mass: 493.57798
• Monoisotopic Mass: 493.17837537
• SMILES: c1(nc(c(o1)C)CNC(=O)CCn1nccc1C)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(CCn1nccc1C)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C25H27N5O4S/c1-18-12-14-27-30(18)15-13-24(31)26-16-23-19(2)34-25(28-23)21-10-6-7-11-22(21)29-35(32,33)17-20-8-4-3-5-9-20/h3-12,14,29H,13,15-17H2,1-2H3,(H,26,31)
• InChIKey: BKSODIOFWJXWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-pyrazol-1-yl)-N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}propanamide
• IUPAC Traditional name: N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}-3-(5-methylpyrazol-1-yl)propanamide
• Synonyms: N-[(2-{2-[(benzylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-(5-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4406514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9495952
• LogD (pH = 7.4): 1.7160896
• Log P: 1.9543662
• Molar Refractivity: 154.0847 cm^3
• Polarizability: 51.838226 Å^3
• Polar Surface Area: 119.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.31
• LOG S: -5.76
• Polar Surface Area: 119.12 Å^2
• Rotatable Bonds: 9