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

• ChemBase ID: 324475
• Molecular Formular: C23H27N3O4S
• Molecular Mass: 441.54318
• Monoisotopic Mass: 441.17222736
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2c(ccc(c2)C)C)ccc1)C(C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)C(C)C)C
• InChI: InChI=1S/C23H27N3O4S/c1-14(2)31(28,29)26-19-8-6-7-18(12-19)23-25-21(17(5)30-23)13-24-22(27)20-11-15(3)9-10-16(20)4/h6-12,14,26H,13H2,1-5H3,(H,24,27)
• InChIKey: ILGJPVAPZABVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.705717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4974449
• LogD (pH = 7.4): 3.4955754
• Log P: 3.4974735
• Molar Refractivity: 131.2648 cm^3
• Polarizability: 46.977238 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.26
• LOG S: -6.22
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5