3-(2H-1,3-benzodioxol-5-yl)-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 760761
• Molecular Formular: C24H21FN2O4
• Molecular Mass: 420.4329432
• Monoisotopic Mass: 420.14853538
• SMILES: c12c(cc(cc2F)c2cnccc2)CC(O1)CNC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(F)cc(c2)c1cccnc1
• InChI: InChI=1S/C24H21FN2O4/c25-20-11-17(16-2-1-7-26-12-16)9-18-10-19(31-24(18)20)13-27-23(28)6-4-15-3-5-21-22(8-15)30-14-29-21/h1-3,5,7-9,11-12,19H,4,6,10,13-14H2,(H,27,28)
• InChIKey: JPLPGTBICZBYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-{[7-fluoro-5-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.494512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3525982
• LogD (pH = 7.4): 3.4106832
• Log P: 3.4114897
• Molar Refractivity: 111.1801 cm^3
• Polarizability: 44.289143 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.55
• LOG S: -5.42
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6