6-methoxy-N-methyl-N-[3-(3-methylphenoxy)propyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 483667
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C1(C(=O)N(CCCOc2cc(ccc2)C)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(CCCOc1cccc(c1)C)C
• InChI: InChI=1S/C22H26N2O4/c1-15-6-4-7-17(12-15)28-11-5-10-24(2)22(26)19-14-21(25)23-20-9-8-16(27-3)13-18(19)20/h4,6-9,12-13,19H,5,10-11,14H2,1-3H3,(H,23,25)
• InChIKey: ROFPCXMIZFORHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-methyl-N-[3-(3-methylphenoxy)propyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-methoxy-N-methyl-N-[3-(3-methylphenoxy)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-methoxy-N-methyl-N-[3-(3-methylphenoxy)propyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4395323
• LogD (pH = 7.4): 2.4395323
• Log P: 2.4395323
• Molar Refractivity: 108.9634 cm^3
• Polarizability: 41.28947 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -4.28
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7