N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-ethyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 432047
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(noc(c1)CC)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: CCc1onc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C21H22N4O3/c1-4-16-9-18(25-28-16)21(26)23-11-17-8-15-7-14(5-6-19(15)27-17)20-13(3)22-10-12(2)24-20/h5-7,9-10,17H,4,8,11H2,1-3H3,(H,23,26)
• InChIKey: ZPOWKPQBGPYVGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-ethyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-ethyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-ethyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.385075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1241841
• LogD (pH = 7.4): 2.1242135
• Log P: 2.124218
• Molar Refractivity: 103.9422 cm^3
• Polarizability: 40.508667 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.96
• LOG S: -6.15
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 4