N-(3-methoxypropyl)-5,6-dimethyl-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 407461
• Molecular Formular: C30H33N3O3S
• Molecular Mass: 515.66632
• Monoisotopic Mass: 515.22426293
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(ccc1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)SC
• InChI: InChI=1S/C30H33N3O3S/c1-19-8-6-9-23(14-19)28-24(16-22-10-11-25(37-5)17-27(22)32-28)18-33(12-7-13-36-4)30(35)26-15-20(2)21(3)31-29(26)34/h6,8-11,14-17H,7,12-13,18H2,1-5H3,(H,31,34)
• InChIKey: KOECEAACRYOZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-5,6-dimethyl-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-5,6-dimethyl-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(3-methoxypropyl)-5,6-dimethyl-N-{[2-(3-methylphenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7578144
• LogD (pH = 7.4): 4.759654
• Log P: 4.7597747
• Molar Refractivity: 152.8434 cm^3
• Polarizability: 60.430534 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.71
• LOG S: -6.67
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 7