N-(3-{4-[(cyclopropylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-methylthiophene-2-carboxamide

• ChemBase ID: 364854
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: n1c(oc(c1CNC(=O)C1CC1)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: O=C(C1CC1)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C21H21N3O3S/c1-12-6-9-18(28-12)20(26)23-16-5-3-4-15(10-16)21-24-17(13(2)27-21)11-22-19(25)14-7-8-14/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: SAISDAUXCRSIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[(cyclopropylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-(3-{4-[(cyclopropylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-methylthiophene-2-carboxamide
• Synonyms: N-[3-(4-{[(cyclopropylcarbonyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.899853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5959742
• LogD (pH = 7.4): 3.5959659
• Log P: 3.595979
• Molar Refractivity: 119.2926 cm^3
• Polarizability: 41.09091 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -5.93
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6