4-(4-methoxyphenyl)-4-oxo-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

• ChemBase ID: 363024
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C24H23N3O4/c1-30-19-7-5-16(6-8-19)22(28)9-10-23(29)27-14-20-11-17-3-2-4-21(24(17)31-20)18-12-25-15-26-13-18/h2-8,12-13,15,20H,9-11,14H2,1H3,(H,27,29)
• InChIKey: HZOAHNXVFIGQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-4-oxo-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• IUPAC Traditional name: 4-(4-methoxyphenyl)-4-oxo-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• Synonyms: 4-(4-methoxyphenyl)-4-oxo-N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.749645
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0822213
• LogD (pH = 7.4): 2.0822382
• Log P: 2.0822384
• Molar Refractivity: 115.8687 cm^3
• Polarizability: 45.698826 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.83
• LOG S: -4.57
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 7