N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 322204
• Molecular Formular: C21H26N4O5S
• Molecular Mass: 446.51994
• Monoisotopic Mass: 446.16239095
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2noc(c2)CCC)ccc1)C(C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)C(C)C
• InChI: InChI=1S/C21H26N4O5S/c1-5-7-17-11-18(24-30-17)20(26)22-12-19-14(4)29-21(23-19)15-8-6-9-16(10-15)25-31(27,28)13(2)3/h6,8-11,13,25H,5,7,12H2,1-4H3,(H,22,26)
• InChIKey: QSHBCXDHDLYKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(2-{3-[(isopropylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.704288
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3876503
• LogD (pH = 7.4): 2.3857746
• Log P: 2.3876789
• Molar Refractivity: 126.5271 cm^3
• Polarizability: 44.95538 Å^3
• Polar Surface Area: 127.33 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: 2.71
• LOG S: -5.63
• Polar Surface Area: 127.33 Å^2
• Rotatable Bonds: 5