N-[(1-benzyl-1H-imidazol-2-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide

• ChemBase ID: 326253
• Molecular Formular: C22H19FN4O
• Molecular Mass: 374.4108632
• Monoisotopic Mass: 374.15428947
• SMILES: n1c(C(=O)N(Cc2n(ccn2)Cc2ccccc2)C)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(N(Cc1nccn1Cc1ccccc1)C)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C22H19FN4O/c1-26(15-20-24-12-13-27(20)14-16-6-3-2-4-7-16)22(28)19-11-10-17-8-5-9-18(23)21(17)25-19/h2-13H,14-15H2,1H3
• InChIKey: GDBYNVUYSDQZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide
• IUPAC Traditional name: N-[(1-benzylimidazol-2-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide
• Synonyms: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-8-fluoro-N-methyl-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0730035
• LogD (pH = 7.4): 3.5695758
• Log P: 3.584764
• Molar Refractivity: 105.0992 cm^3
• Polarizability: 40.880066 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: 2.44
• LOG S: -4.01
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5