N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)propanamide

• ChemBase ID: 324455
• Molecular Formular: C20H23FN4O3
• Molecular Mass: 386.4200232
• Monoisotopic Mass: 386.17541884
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)C(N1CCOCC1)C)F
• Canonical SMILES: O=C(C(N1CCOCC1)C)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C20H23FN4O3/c1-13(25-2-4-27-5-3-25)20(26)24-11-17-7-14-6-16(21)8-18(19(14)28-17)15-9-22-12-23-10-15/h6,8-10,12-13,17H,2-5,7,11H2,1H3,(H,24,26)
• InChIKey: SWFFTPOWRPFQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)propanamide
• IUPAC Traditional name: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)propanamide
• Synonyms: N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-morpholinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369719
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.67110306
• LogD (pH = 7.4): 1.0378596
• Log P: 1.0452721
• Molar Refractivity: 101.9089 cm^3
• Polarizability: 40.223946 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -2.21
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5