N-{[7-methoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)thiophene-2-carboxamide

• ChemBase ID: 615988
• Molecular Formular: C27H28N2O3S
• Molecular Mass: 460.58782
• Monoisotopic Mass: 460.18206377
• SMILES: n1c(c(CN(C(=O)c2sccc2)CCCOC)cc2c1cc(cc2)OC)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)c1cccs1)Cc1cc2ccc(cc2nc1c1ccccc1C)OC
• InChI: InChI=1S/C27H28N2O3S/c1-19-8-4-5-9-23(19)26-21(16-20-11-12-22(32-3)17-24(20)28-26)18-29(13-7-14-31-2)27(30)25-10-6-15-33-25/h4-6,8-12,15-17H,7,13-14,18H2,1-3H3
• InChIKey: YUNRYHKWEIWLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-methoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{[7-methoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)thiophene-2-carboxamide
• Synonyms: N-{[7-methoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}-N-(3-methoxypropyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4613585
• LogD (pH = 7.4): 5.4679723
• Log P: 5.4680576
• Molar Refractivity: 132.5311 cm^3
• Polarizability: 53.191284 Å^3
• Polar Surface Area: 51.66 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 5.2
• LOG S: -5.59
• Polar Surface Area: 51.66 Å^2