3-(2-oxopyrrolidin-1-yl)-N-{[5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase ID: 421217
• Molecular Formular: C24H22N4O3
• Molecular Mass: 414.45648
• Monoisotopic Mass: 414.16919058
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)NCC2Oc3c(cc(c4cncnc4)cc3)C2)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cncnc1
• InChI: InChI=1S/C24H22N4O3/c29-23-5-2-8-28(23)20-4-1-3-17(10-20)24(30)27-14-21-11-18-9-16(6-7-22(18)31-21)19-12-25-15-26-13-19/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14H2,(H,27,30)
• InChIKey: OSNZBCMWPABYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopyrrolidin-1-yl)-N-{[5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC Traditional name: 3-(2-oxopyrrolidin-1-yl)-N-{[5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• Synonyms: 3-(2-oxo-1-pyrrolidinyl)-N-{[5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8437365
• LogD (pH = 7.4): 1.8437614
• Log P: 1.8437618
• Molar Refractivity: 116.2398 cm^3
• Polarizability: 45.213146 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -5.68
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5