3-fluoro-N-{[4-hydroxy-1-(1-methyl-1H-imidazole-5-carbonyl)azepan-4-yl]methyl}benzamide

• ChemBase ID: 432744
• Molecular Formular: C19H23FN4O3
• Molecular Mass: 374.4093232
• Monoisotopic Mass: 374.17541884
• SMILES: c1(C(=O)N2CCC(CNC(=O)c3cc(F)ccc3)(O)CCC2)n(cnc1)C
• Canonical SMILES: Fc1cccc(c1)C(=O)NCC1(O)CCCN(CC1)C(=O)c1cncn1C
• InChI: InChI=1S/C19H23FN4O3/c1-23-13-21-11-16(23)18(26)24-8-3-6-19(27,7-9-24)12-22-17(25)14-4-2-5-15(20)10-14/h2,4-5,10-11,13,27H,3,6-9,12H2,1H3,(H,22,25)
• InChIKey: JGMHLPLQKJGZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{[4-hydroxy-1-(1-methyl-1H-imidazole-5-carbonyl)azepan-4-yl]methyl}benzamide
• IUPAC Traditional name: 3-fluoro-N-{[4-hydroxy-1-(3-methylimidazole-4-carbonyl)azepan-4-yl]methyl}benzamide
• Synonyms: 3-fluoro-N-({4-hydroxy-1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-4-azepanyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.036497045
• LogD (pH = 7.4): 0.07261363
• Log P: 0.074375555
• Molar Refractivity: 99.1978 cm^3
• Polarizability: 36.71284 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.17
• LOG S: -3.1
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4