4-phenyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

• ChemBase ID: 361843
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c12c(OC(C2)CNC(=O)CCCc2ccccc2)ccc(c1)c1nccnc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)ccc(c2)c1cnccn1)CCCc1ccccc1
• InChI: InChI=1S/C23H23N3O2/c27-23(8-4-7-17-5-2-1-3-6-17)26-15-20-14-19-13-18(9-10-22(19)28-20)21-16-24-11-12-25-21/h1-3,5-6,9-13,16,20H,4,7-8,14-15H2,(H,26,27)
• InChIKey: BOOINGCNTVAZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• IUPAC Traditional name: 4-phenyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• Synonyms: 4-phenyl-N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.343064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2582946
• LogD (pH = 7.4): 3.2583008
• Log P: 3.258301
• Molar Refractivity: 107.2689 cm^3
• Polarizability: 43.149975 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -5.5
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7