N-[2-(dimethylamino)ethyl]-6-fluoro-N-[(2-methylphenyl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 745202
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CCN(C)C)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CN(CCN(C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)Cc1ccccc1C)C
• InChI: InChI=1S/C22H24FN3O2/c1-15-6-4-5-7-16(15)14-26(11-10-25(2)3)22(28)19-13-21(27)24-20-9-8-17(23)12-18(19)20/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,27)
• InChIKey: QLZLROLLFSTPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-6-fluoro-N-[(2-methylphenyl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-6-fluoro-N-[(2-methylphenyl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-6-fluoro-N-(2-methylbenzyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.274003
• LogD (pH = 7.4): 2.0294647
• Log P: 3.12788
• Molar Refractivity: 110.7833 cm^3
• Polarizability: 40.937107 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.64
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6