N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 560745
• Molecular Formular: C25H21N5O3S
• Molecular Mass: 471.53094
• Monoisotopic Mass: 471.13651056
• SMILES: c1(nc(c(o1)C)CNC(=O)c1nc2n(c1)ccs2)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)c1nc2n(c1)ccs2)C)Cc1ccccc1
• InChI: InChI=1S/C25H21N5O3S/c1-16-20(14-26-23(32)21-15-30-11-12-34-25(30)29-21)28-24(33-16)18-9-5-6-10-19(18)27-22(31)13-17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,26,32)(H,27,31)
• InChIKey: ZKPNKCNOFVNKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[(5-methyl-2-{2-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.2976322
• Log P: 3.2976356
• Molar Refractivity: 151.7515 cm^3
• Polarizability: 48.760433 Å^3
• Polar Surface Area: 101.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.564145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2976003

供应商提供(Chembridge)

• Log P: 2.65
• LOG S: -7.27
• Polar Surface Area: 101.53 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2