3-(2-fluorophenyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase ID: 684532
• Molecular Formular: C20H22FNO3
• Molecular Mass: 343.3919832
• Monoisotopic Mass: 343.15837179
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCc1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1ccccc1F
• InChI: InChI=1S/C20H22FNO3/c1-24-17-8-6-16-10-14(13-25-19(16)11-17)12-22-20(23)9-7-15-4-2-3-5-18(15)21/h2-6,8,11,14H,7,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: MDYXBZMIQKRAQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-fluorophenyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• Synonyms: 3-(2-fluorophenyl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.857082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2457864
• LogD (pH = 7.4): 3.2457867
• Log P: 3.2457867
• Molar Refractivity: 93.8371 cm^3
• Polarizability: 36.146545 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -4.5
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6