3-{[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]methyl}-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase ID: 681896
• Molecular Formular: C20H20FN5O
• Molecular Mass: 365.4041032
• Monoisotopic Mass: 365.16518851
• SMILES: c1(c2n(Cc3c(=O)[nH]c4c(c3)ccc(c4)F)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C20H20FN5O/c1-2-3-4-18-23-11-17(24-18)19-22-7-8-26(19)12-14-9-13-5-6-15(21)10-16(13)25-20(14)27/h5-11H,2-4,12H2,1H3,(H,23,24)(H,25,27)
• InChIKey: JDXRLHAEBOPWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]methyl}-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]methyl}-7-fluoro-1H-quinolin-2-one
• Synonyms: 3-[(2'-butyl-1H,1'H-2,4'-biimidazol-1-yl)methyl]-7-fluoroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.531402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1123693
• LogD (pH = 7.4): 3.4498575
• Log P: 3.456541
• Molar Refractivity: 113.2296 cm^3
• Polarizability: 38.436695 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.3
• LOG S: -4.68
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 6