3-(2H-1,3-benzodioxol-5-yl)-N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 704780
• Molecular Formular: C29H26FNO5
• Molecular Mass: 487.5188432
• Monoisotopic Mass: 487.17950116
• SMILES: c12c(c(ccc1c1ccc(C(=O)C3CC3)cc1)F)CC(O2)CNC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(ccc2F)c1ccc(cc1)C(=O)C1CC1
• InChI: InChI=1S/C29H26FNO5/c30-24-10-9-22(18-3-5-19(6-4-18)28(33)20-7-8-20)29-23(24)14-21(36-29)15-31-27(32)12-2-17-1-11-25-26(13-17)35-16-34-25/h1,3-6,9-11,13,20-21H,2,7-8,12,14-16H2,(H,31,32)
• InChIKey: IFKXPZKPDSYOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-({7-[4-(cyclopropylcarbonyl)phenyl]-4-fluoro-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6069765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9666057
• LogD (pH = 7.4): 4.9666057
• Log P: 4.966606
• Molar Refractivity: 131.139 cm^3
• Polarizability: 51.874855 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.82
• LOG S: -7.1
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8