N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 724507
• Molecular Formular: C19H18FN3O2
• Molecular Mass: 339.3635232
• Monoisotopic Mass: 339.13830505
• SMILES: n1c([nH]c2c1ccc(c2)F)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C19H18FN3O2/c20-14-5-6-15-16(10-14)23-18(22-15)7-8-21-19(24)13-9-12-3-1-2-4-17(12)25-11-13/h1-6,10,13H,7-9,11H2,(H,21,24)(H,22,23)
• InChIKey: YGLIAMMCBZARGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.404628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.292411
• LogD (pH = 7.4): 2.5542293
• Log P: 2.5590296
• Molar Refractivity: 91.0025 cm^3
• Polarizability: 36.092 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -4.0
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4