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

• ChemBase ID: 864605
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(OCc3occc3)c(cc2)OC)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)C1CC1
• InChI: InChI=1S/C27H26N2O5/c1-28-16-22(26(30)21-7-3-4-8-23(21)28)27(31)29(19-10-11-19)15-18-9-12-24(32-2)25(14-18)34-17-20-6-5-13-33-20/h3-9,12-14,16,19H,10-11,15,17H2,1-2H3
• InChIKey: XOLRIFGUBFHAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6729257
• LogD (pH = 7.4): 3.6729298
• Log P: 3.6729298
• Molar Refractivity: 128.6971 cm^3
• Polarizability: 48.687393 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.11
• LOG S: -4.54
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7