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

• ChemBase ID: 511977
• Molecular Formular: C24H21ClFN3O2
• Molecular Mass: 437.8938432
• Monoisotopic Mass: 437.13063283
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)C1(c2ccc(cc2)Cl)CCC1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cncnc1)CNC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H21ClFN3O2/c25-18-4-2-17(3-5-18)24(6-1-7-24)23(30)29-13-20-9-15-8-19(26)10-21(22(15)31-20)16-11-27-14-28-12-16/h2-5,8,10-12,14,20H,1,6-7,9,13H2,(H,29,30)
• InChIKey: MXBLQLIYPCAKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.957102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3217216
• LogD (pH = 7.4): 4.3217373
• Log P: 4.321738
• Molar Refractivity: 116.3125 cm^3
• Polarizability: 45.761265 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: 4.27
• LOG S: -5.63
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5