N-{[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl}-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 731391
• Molecular Formular: C30H31N3O5
• Molecular Mass: 513.58424
• Monoisotopic Mass: 513.22637111
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cc(c(OCc2ncccc2)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OCc1ccccn1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)CC1CCCO1
• InChI: InChI=1S/C30H31N3O5/c1-32-19-25(29(34)24-10-3-4-11-26(24)32)30(35)33(18-23-9-7-15-37-23)17-21-12-13-27(28(16-21)36-2)38-20-22-8-5-6-14-31-22/h3-6,8,10-14,16,19,23H,7,9,15,17-18,20H2,1-2H3
• InChIKey: CXKKOIDTHCBXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl}-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-{[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl}-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)quinoline-3-carboxamide
• Synonyms: N-[3-methoxy-4-(2-pyridinylmethoxy)benzyl]-1-methyl-4-oxo-N-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.4216294
• LogD (pH = 7.4): 3.4294071
• Log P: 3.4295073
• Molar Refractivity: 144.6706 cm^3
• Polarizability: 55.2958 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.82
• LOG S: -5.73
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 8