7-fluoro-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylquinoline-4-carboxamide

• ChemBase ID: 403205
• Molecular Formular: C19H21FN4O
• Molecular Mass: 340.3946432
• Monoisotopic Mass: 340.16993953
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCC)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: CCCN(C(=O)c1cc(C)nc2c1ccc(c2)F)Cc1nccn1C
• InChI: InChI=1S/C19H21FN4O/c1-4-8-24(12-18-21-7-9-23(18)3)19(25)16-10-13(2)22-17-11-14(20)5-6-15(16)17/h5-7,9-11H,4,8,12H2,1-3H3
• InChIKey: KFQRQUNTMBOOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylquinoline-4-carboxamide
• IUPAC Traditional name: 7-fluoro-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-N-propylquinoline-4-carboxamide
• Synonyms: 7-fluoro-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9354483
• LogD (pH = 7.4): 2.4674664
• Log P: 2.485141
• Molar Refractivity: 94.7227 cm^3
• Polarizability: 36.724075 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -3.95
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5