N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 831619
• Molecular Formular: C17H17FN2O4S
• Molecular Mass: 364.3912832
• Monoisotopic Mass: 364.08930625
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2c3c(CCO2)cccc3)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H17FN2O4S/c18-15-6-5-12(25(19,22)23)9-14(15)17(21)20-10-16-13-4-2-1-3-11(13)7-8-24-16/h1-6,9,16H,7-8,10H2,(H,20,21)(H2,19,22,23)
• InChIKey: NWJUEWDLOFJZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5734138
• LogD (pH = 7.4): 1.5707436
• Log P: 1.5734481
• Molar Refractivity: 91.0433 cm^3
• Polarizability: 35.038334 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: 1.42
• LOG S: -3.07
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4