4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide

• ChemBase ID: 715615
• Molecular Formular: C16H21FN4O4S
• Molecular Mass: 384.4257432
• Monoisotopic Mass: 384.12675439
• SMILES: c1(nc(c(o1)C)CN1CCN(S(=O)(=O)N)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCN(CC1)S(=O)(=O)N)F
• InChI: InChI=1S/C16H21FN4O4S/c1-11-15(10-20-5-7-21(8-6-20)26(18,22)23)19-16(25-11)13-9-12(24-2)3-4-14(13)17/h3-4,9H,5-8,10H2,1-2H3,(H2,18,22,23)
• InChIKey: AYRQWBPXSAYCJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide
• Synonyms: 4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.062181912
• LogD (pH = 7.4): 0.25717852
• Log P: 0.26036644
• Molar Refractivity: 104.4158 cm^3
• Polarizability: 37.475204 Å^3
• Polar Surface Area: 101.9 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: 0.16
• LOG S: -2.44
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 4