1-methyl-4-oxo-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 334584
• Molecular Formular: C29H30N2O4S
• Molecular Mass: 502.6245
• Monoisotopic Mass: 502.19262845
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C29H30N2O4S/c1-30-19-26(28(32)25-9-2-3-10-27(25)30)29(33)31(18-24-8-5-13-34-24)17-22-6-4-7-23(16-22)35-14-11-21-12-15-36-20-21/h2-4,6-7,9-10,12,15-16,19-20,24H,5,8,11,13-14,17-18H2,1H3
• InChIKey: PRXAGTCDHWBUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.792478
• LogD (pH = 7.4): 4.792482
• Log P: 4.792482
• Molar Refractivity: 142.7473 cm^3
• Polarizability: 54.08688 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.55
• LOG S: -6.49
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 9