N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase ID: 481243
• Molecular Formular: C26H26FNO3
• Molecular Mass: 419.4879432
• Monoisotopic Mass: 419.18967192
• SMILES: c12c(c(ccc1c1ccc(C(=O)C3CC3)cc1)F)CC(O2)CNC(=O)C1CC=CCC1
• Canonical SMILES: O=C(C1CCC=CC1)NCC1Cc2c(O1)c(ccc2F)c1ccc(cc1)C(=O)C1CC1
• InChI: InChI=1S/C26H26FNO3/c27-23-13-12-21(16-6-8-17(9-7-16)24(29)18-10-11-18)25-22(23)14-20(31-25)15-28-26(30)19-4-2-1-3-5-19/h1-2,6-9,12-13,18-20H,3-5,10-11,14-15H2,(H,28,30)
• InChIKey: SUFTZHZIBUTIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-{[7-(4-cyclopropanecarbonylphenyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• Synonyms: N-({7-[4-(cyclopropylcarbonyl)phenyl]-4-fluoro-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.856939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8160443
• LogD (pH = 7.4): 4.8160443
• Log P: 4.8160443
• Molar Refractivity: 118.368 cm^3
• Polarizability: 46.209824 Å^3
• Polar Surface Area: 55.4 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: 4.71
• LOG S: -7.03
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6