N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclohexylpropanamide

• ChemBase ID: 395211
• Molecular Formular: C22H26ClN3O2
• Molecular Mass: 399.91374
• Monoisotopic Mass: 399.17135477
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)CCC1CCCCC1
• Canonical SMILES: O=C(CCC1CCCCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C22H26ClN3O2/c23-19-12-16(20-14-24-8-9-25-20)10-17-11-18(28-22(17)19)13-26-21(27)7-6-15-4-2-1-3-5-15/h8-10,12,14-15,18H,1-7,11,13H2,(H,26,27)
• InChIKey: JYWGJLYRAUJPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclohexylpropanamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclohexylpropanamide
• Synonyms: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclohexylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8855348
• LogD (pH = 7.4): 3.8855407
• Log P: 3.8855407
• Molar Refractivity: 108.5281 cm^3
• Polarizability: 43.891716 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.9
• LOG S: -6.27
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6