N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 386514
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)c(onc1C)C
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C21H22N4O3/c1-11-9-22-13(3)20(24-11)15-5-6-18-16(7-15)8-17(27-18)10-23-21(26)19-12(2)25-28-14(19)4/h5-7,9,17H,8,10H2,1-4H3,(H,23,26)
• InChIKey: WDCFVZXKPCBWHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,5-dimethyl-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.30837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3471723
• LogD (pH = 7.4): 1.3472145
• Log P: 1.3472154
• Molar Refractivity: 104.3817 cm^3
• Polarizability: 40.426537 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.02
• LOG S: -6.12
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 4