N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 508557
• Molecular Formular: C28H31FN2O4
• Molecular Mass: 478.5551432
• Monoisotopic Mass: 478.2267857
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C28H31FN2O4/c1-19-15-25(27(32)30-20(19)2)28(33)31(18-24-10-6-13-34-24)17-21-7-5-9-23(16-21)35-14-12-22-8-3-4-11-26(22)29/h3-5,7-9,11,15-16,24H,6,10,12-14,17-18H2,1-2H3,(H,30,32)
• InChIKey: MBTCNIBSSWAVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-5,6-dimethyl-2-oxo-N-(tetrahydro-2-furanylmethyl)-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.831174
• LogD (pH = 7.4): 3.8310795
• Log P: 3.8311756
• Molar Refractivity: 134.7508 cm^3
• Polarizability: 50.815685 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.41
• LOG S: -6.29
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 9