3-[(4-fluorophenyl)formamido]-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propanamide

• ChemBase ID: 352558
• Molecular Formular: C20H21FN2O3
• Molecular Mass: 356.3907432
• Monoisotopic Mass: 356.15362076
• SMILES: O1c2c(CC1C)cc(CNC(=O)CCNC(=O)c1ccc(cc1)F)cc2
• Canonical SMILES: O=C(NCc1ccc2c(c1)CC(O2)C)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O3/c1-13-10-16-11-14(2-7-18(16)26-13)12-23-19(24)8-9-22-20(25)15-3-5-17(21)6-4-15/h2-7,11,13H,8-10,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: VHZFUKLQXIPHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)formamido]-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)formamido]-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propanamide
• Synonyms: 4-fluoro-N-(3-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3452587
• LogD (pH = 7.4): 2.345259
• Log P: 2.345259
• Molar Refractivity: 96.5566 cm^3
• Polarizability: 36.40558 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.09
• LOG S: -4.44
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6