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

• ChemBase ID: 343089
• Molecular Formular: C29H30N2O6
• Molecular Mass: 502.5583
• Monoisotopic Mass: 502.21038669
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cc(OCc2occc2)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)CC1CCCO1
• InChI: InChI=1S/C29H30N2O6/c1-30-18-24(28(32)23-9-3-4-10-25(23)30)29(33)31(17-21-7-5-13-35-21)16-20-11-12-26(34-2)27(15-20)37-19-22-8-6-14-36-22/h3-4,6,8-12,14-15,18,21H,5,7,13,16-17,19H2,1-2H3
• InChIKey: AXEXHDDMBRAJOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-1-methyl-4-oxo-N-(oxolan-2-ylmethyl)quinoline-3-carboxamide
• Synonyms: N-[3-(2-furylmethoxy)-4-methoxybenzyl]-1-methyl-4-oxo-N-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.62595
• LogD (pH = 7.4): 3.6259544
• Log P: 3.6259544
• Molar Refractivity: 139.7406 cm^3
• Polarizability: 53.071026 Å^3
• Polar Surface Area: 81.45 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: 2.49
• LOG S: -4.98
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 8