N-{[7-methoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 521394
• Molecular Formular: C32H35N3O4
• Molecular Mass: 525.638
• Monoisotopic Mass: 525.26275662
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)c1c(C)cccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1cc2ccc(cc2nc1c1ccccc1C)OC
• InChI: InChI=1S/C32H35N3O4/c1-21-9-4-6-11-26(21)30-24(17-23-13-14-25(39-3)19-29(23)33-30)20-35(15-8-16-38-2)32(37)27-18-22-10-5-7-12-28(22)34-31(27)36/h4,6,9,11,13-14,17-19H,5,7-8,10,12,15-16,20H2,1-3H3,(H,34,36)
• InChIKey: AZNOUJVEDKTBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-methoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-{[7-methoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-{[7-methoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}-N-(3-methoxypropyl)-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.96338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4705505
• LogD (pH = 7.4): 4.4770613
• Log P: 4.4772515
• Molar Refractivity: 153.8705 cm^3
• Polarizability: 60.99559 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.77
• LOG S: -6.12
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 7