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

• ChemBase ID: 388108
• Molecular Formular: C22H20ClN3O2
• Molecular Mass: 393.8661
• Monoisotopic Mass: 393.12440458
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)C(c1ccccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C22H20ClN3O2/c1-14(15-5-3-2-4-6-15)22(27)26-12-18-10-17-9-16(11-19(23)21(17)28-18)20-13-24-7-8-25-20/h2-9,11,13-14,18H,10,12H2,1H3,(H,26,27)
• InChIKey: BUOSQJDMWGYXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5161886
• LogD (pH = 7.4): 3.5161943
• Log P: 3.5161946
• Molar Refractivity: 107.4462 cm^3
• Polarizability: 43.165363 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: 3.75
• LOG S: -5.87
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5