(2E)-N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-fluorophenyl)prop-2-enamide

• ChemBase ID: 360467
• Molecular Formular: C22H17ClFN3O2
• Molecular Mass: 409.8406832
• Monoisotopic Mass: 409.0993327
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)/C=C/c1c(F)cccc1)c1ncccn1
• Canonical SMILES: O=C(/C=C/c1ccccc1F)NCC1Cc2c(O1)c(cc(c2)Cl)c1ncccn1
• InChI: InChI=1S/C22H17ClFN3O2/c23-16-10-15-11-17(29-21(15)18(12-16)22-25-8-3-9-26-22)13-27-20(28)7-6-14-4-1-2-5-19(14)24/h1-10,12,17H,11,13H2,(H,27,28)/b7-6+
• InChIKey: FKDOISWSIQBYDY-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-fluorophenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-fluorophenyl)prop-2-enamide
• Synonyms: (2E)-N-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-fluorophenyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.076109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.520858
• LogD (pH = 7.4): 4.52087
• Log P: 4.5208707
• Molar Refractivity: 120.4074 cm^3
• Polarizability: 41.975815 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: 4.49
• LOG S: -6.9
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5