N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase ID: 730971
• Molecular Formular: C24H27F2NO3
• Molecular Mass: 415.4728864
• Monoisotopic Mass: 415.19590017
• SMILES: c12c(cc(c3cc(c(cc3)C)F)cc2F)CC(O1)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Cc2c(O1)c(F)cc(c2)c1ccc(c(c1)F)C
• InChI: InChI=1S/C24H27F2NO3/c1-14-4-5-15(10-20(14)25)17-8-18-9-19(30-22(18)21(26)11-17)13-27-23(28)16-6-7-29-24(2,3)12-16/h4-5,8,10-11,16,19H,6-7,9,12-13H2,1-3H3,(H,27,28)
• InChIKey: XCWFSPUEBGMAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• Synonyms: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.620456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.501301
• LogD (pH = 7.4): 4.501301
• Log P: 4.501301
• Molar Refractivity: 111.3125 cm^3
• Polarizability: 43.723858 Å^3
• Polar Surface Area: 47.56 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 4.67
• LOG S: -6.9
• Polar Surface Area: 47.56 Å^2