3-(furan-2-yl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 647111
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c12c(OC(C2)CNC(=O)CCc2occc2)ccc(c1)c1nccnc1
• Canonical SMILES: O=C(CCc1ccco1)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C20H19N3O3/c24-20(6-4-16-2-1-9-25-16)23-12-17-11-15-10-14(3-5-19(15)26-17)18-13-21-7-8-22-18/h1-3,5,7-10,13,17H,4,6,11-12H2,(H,23,24)
• InChIKey: NLQUKIHAJZGFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.809166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7180651
• LogD (pH = 7.4): 1.7180713
• Log P: 1.7180715
• Molar Refractivity: 95.2128 cm^3
• Polarizability: 38.14188 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -4.26
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6