N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-1-methyl-4-oxo-N-(pyridin-3-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 353883
• Molecular Formular: C31H26FN3O3
• Molecular Mass: 507.5548432
• Monoisotopic Mass: 507.19581993
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cnccc1)Cc1ccc(OCc2ccc(F)cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)Cc1cccnc1
• InChI: InChI=1S/C31H26FN3O3/c1-34-20-28(30(36)27-6-2-3-7-29(27)34)31(37)35(19-24-5-4-16-33-17-24)18-22-10-14-26(15-11-22)38-21-23-8-12-25(32)13-9-23/h2-17,20H,18-19,21H2,1H3
• InChIKey: KVNCBXAKUBJTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-1-methyl-4-oxo-N-(pyridin-3-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-1-methyl-4-oxo-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide
• Synonyms: N-{4-[(4-fluorobenzyl)oxy]benzyl}-1-methyl-4-oxo-N-(3-pyridinylmethyl)-1,4-dihydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.882037
• LogD (pH = 7.4): 4.9532833
• Log P: 4.954293
• Molar Refractivity: 145.3039 cm^3
• Polarizability: 54.68319 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -5.64
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8