N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide

• ChemBase ID: 502417
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C19H19N3O2/c23-19(13-5-1-2-6-13)22-12-15-11-14-7-3-8-16(17(14)24-15)18-20-9-4-10-21-18/h3-5,7-10,15H,1-2,6,11-12H2,(H,22,23)
• InChIKey: VDGYTCGQTMSHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• IUPAC Traditional name: N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• Synonyms: N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclopentene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.27471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7856429
• LogD (pH = 7.4): 2.785658
• Log P: 2.785658
• Molar Refractivity: 102.4471 cm^3
• Polarizability: 35.575176 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -4.87
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4