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

• ChemBase ID: 335407
• Molecular Formular: C26H26FN3O2
• Molecular Mass: 431.5019432
• Monoisotopic Mass: 431.20090531
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)C1(c2ccccc2)CCCCC1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cncnc1)CNC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C26H26FN3O2/c27-21-11-18-12-22(32-24(18)23(13-21)19-14-28-17-29-15-19)16-30-25(31)26(9-5-2-6-10-26)20-7-3-1-4-8-20/h1,3-4,7-8,11,13-15,17,22H,2,5-6,9-10,12,16H2,(H,30,31)
• InChIKey: XIHPGQQDPVULMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclohexane-1-carboxamide
• Synonyms: N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.672148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.606814
• LogD (pH = 7.4): 4.60683
• Log P: 4.60683
• Molar Refractivity: 120.7097 cm^3
• Polarizability: 47.575314 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.68
• LOG S: -5.71
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5