N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide

• ChemBase ID: 341140
• Molecular Formular: C18H18FN3O3
• Molecular Mass: 343.3522232
• Monoisotopic Mass: 343.13321967
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)C1OCCC1)F
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C18H18FN3O3/c19-13-4-11-5-14(9-22-18(23)16-2-1-3-24-16)25-17(11)15(6-13)12-7-20-10-21-8-12/h4,6-8,10,14,16H,1-3,5,9H2,(H,22,23)
• InChIKey: DNLVDVGIGJEIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• Synonyms: N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096913
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.247126
• LogD (pH = 7.4): 1.2471411
• Log P: 1.2471421
• Molar Refractivity: 88.6512 cm^3
• Polarizability: 35.02355 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -3.13
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4