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

• ChemBase ID: 450824
• Molecular Formular: C23H33N3O5S
• Molecular Mass: 463.59022
• Monoisotopic Mass: 463.21409217
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)C2CC(OCC2)C(C)C)ccc1)C(C)C
• Canonical SMILES: CC(C1OCCC(C1)C(=O)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)C(C)C)C
• InChI: InChI=1S/C23H33N3O5S/c1-14(2)21-12-17(9-10-30-21)22(27)24-13-20-16(5)31-23(25-20)18-7-6-8-19(11-18)26-32(28,29)15(3)4/h6-8,11,14-15,17,21,26H,9-10,12-13H2,1-5H3,(H,24,27)
• InChIKey: JTEAZIDILAVUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)-2-(propan-2-yl)oxane-4-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)oxane-4-carboxamide
• Synonyms: 2-isopropyl-N-[(2-{3-[(isopropylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.705672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3415039
• LogD (pH = 7.4): 2.3396342
• Log P: 2.3415322
• Molar Refractivity: 132.677 cm^3
• Polarizability: 48.78849 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.8
• LOG S: -5.27
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 5