N-(3-acetamido-4-fluorophenyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 386816
• Molecular Formular: C20H24FN5O2
• Molecular Mass: 385.4352632
• Monoisotopic Mass: 385.19140325
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H24FN5O2/c1-14-12-17(6-7-22-14)25-8-3-9-26(11-10-25)20(28)24-16-4-5-18(21)19(13-16)23-15(2)27/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: ILVOTASATFHSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamido-4-fluorophenyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(3-acetamido-4-fluorophenyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(acetylamino)-4-fluorophenyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.915925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.030864326
• LogD (pH = 7.4): 0.16407189
• Log P: 1.4170723
• Molar Refractivity: 108.3191 cm^3
• Polarizability: 39.15975 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.37
• LOG S: -3.18
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 3