2-fluoro-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-5-sulfamoylbenzamide

• ChemBase ID: 718363
• Molecular Formular: C16H14FN3O4S
• Molecular Mass: 363.3634632
• Monoisotopic Mass: 363.06890516
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc3c(o2)cccc3C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H14FN3O4S/c1-9-3-2-4-13-15(9)20-14(24-13)8-19-16(21)11-7-10(25(18,22)23)5-6-12(11)17/h2-7H,8H2,1H3,(H,19,21)(H2,18,22,23)
• InChIKey: QDBCFODICRLZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4539404
• LogD (pH = 7.4): 1.4512637
• Log P: 1.4539754
• Molar Refractivity: 88.0533 cm^3
• Polarizability: 34.879826 Å^3
• Polar Surface Area: 115.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -3.33
• Polar Surface Area: 115.29 Å^2
• Rotatable Bonds: 4