N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 725413
• Molecular Formular: C17H17FN2O4S
• Molecular Mass: 364.3912832
• Monoisotopic Mass: 364.08930625
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cc3c(OCCC3)cc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H17FN2O4S/c18-15-5-4-13(25(19,22)23)9-14(15)17(21)20-10-11-3-6-16-12(8-11)2-1-7-24-16/h3-6,8-9H,1-2,7,10H2,(H,20,21)(H2,19,22,23)
• InChIKey: CBAPOPQDFZICKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8475198
• LogD (pH = 7.4): 1.8448484
• Log P: 1.8475538
• Molar Refractivity: 91.3938 cm^3
• Polarizability: 35.02638 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: 2.25
• LOG S: -3.78
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4