N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-methylpyrazine-2-carboxamide

• ChemBase ID: 450944
• Molecular Formular: C24H23N5O4S
• Molecular Mass: 477.53552
• Monoisotopic Mass: 477.14707524
• SMILES: n1c(oc(c1CNC(=O)c1ncc(nc1)C)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C24H23N5O4S/c1-14-10-26-20(12-25-14)22(30)27-11-19-15(2)33-24(29-19)16-4-6-17(7-5-16)28-23(31)21-9-8-18(34-21)13-32-3/h4-10,12H,11,13H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: PYZVBOVCILLEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-methylpyrazine-2-carboxamide
• IUPAC Traditional name: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-methylpyrazine-2-carboxamide
• Synonyms: N-({2-[4-({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.697473
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1145813
• LogD (pH = 7.4): 2.1145673
• Log P: 2.114588
• Molar Refractivity: 138.7645 cm^3
• Polarizability: 48.30074 Å^3
• Polar Surface Area: 119.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.56
• LOG S: -6.87
• Polar Surface Area: 119.24 Å^2
• Rotatable Bonds: 7