2-fluoro-5-sulfamoyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

• ChemBase ID: 843185
• Molecular Formular: C18H19FN2O4S
• Molecular Mass: 378.4178632
• Monoisotopic Mass: 378.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2Cc3c(OCC2)cccc3)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H19FN2O4S/c19-16-6-5-14(26(20,23)24)10-15(16)18(22)21-11-12-7-8-25-17-4-2-1-3-13(17)9-12/h1-6,10,12H,7-9,11H2,(H,21,22)(H2,20,23,24)
• InChIKey: AVGARIGOTNQCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-sulfamoyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
• IUPAC Traditional name: 2-fluoro-5-sulfamoyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9877323
• LogD (pH = 7.4): 1.9850634
• Log P: 1.9877665
• Molar Refractivity: 95.5792 cm^3
• Polarizability: 36.92909 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -3.92
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4