methyl 3-({[3-(3-fluorophenyl)phenyl]formamido}methyl)-5-(pyrazine-2-amido)benzoate

• ChemBase ID: 463369
• Molecular Formular: C27H21FN4O4
• Molecular Mass: 484.4784432
• Monoisotopic Mass: 484.15468339
• SMILES: C(=O)(c1nccnc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc(c2)c2cccc(c2)F)cc(c1)NC(=O)c1nccnc1
• InChI: InChI=1S/C27H21FN4O4/c1-36-27(35)21-10-17(11-23(14-21)32-26(34)24-16-29-8-9-30-24)15-31-25(33)20-6-2-4-18(12-20)19-5-3-7-22(28)13-19/h2-14,16H,15H2,1H3,(H,31,33)(H,32,34)
• InChIKey: ARUOPIZBHPDANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[3-(3-fluorophenyl)phenyl]formamido}methyl)-5-(pyrazine-2-amido)benzoate
• IUPAC Traditional name: methyl 3-({[3-(3-fluorophenyl)phenyl]formamido}methyl)-5-(pyrazine-2-amido)benzoate
• Synonyms: methyl 3-({[(3'-fluoro-3-biphenylyl)carbonyl]amino}methyl)-5-[(2-pyrazinylcarbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.482415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6078253
• LogD (pH = 7.4): 3.6074886
• Log P: 3.6078298
• Molar Refractivity: 132.8713 cm^3
• Polarizability: 50.440105 Å^3
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.19
• LOG S: -7.39
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 7