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

• ChemBase ID: 364893
• Molecular Formular: C21H21FN4O3
• Molecular Mass: 396.4148432
• Monoisotopic Mass: 396.15976877
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCC1Oc2c(c3cncnc3)cc(cc2C1)F
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1)C
• InChI: InChI=1S/C21H21FN4O3/c1-12(2)3-16-7-19(26-29-16)21(27)25-10-17-5-13-4-15(22)6-18(20(13)28-17)14-8-23-11-24-9-14/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H,25,27)
• InChIKey: RWIWZNRQWNIRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3790245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8617353
• LogD (pH = 7.4): 2.8617473
• Log P: 2.8617516
• Molar Refractivity: 105.4753 cm^3
• Polarizability: 40.35993 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.18
• LOG S: -5.97
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5