1-(4-fluorophenyl)-4-[4-(1H-imidazol-1-yl)benzoyl]-1,4-diazepane

• ChemBase ID: 479794
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)c1ccc(n2cncc2)cc1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C21H21FN4O/c22-18-4-8-19(9-5-18)24-11-1-12-25(15-14-24)21(27)17-2-6-20(7-3-17)26-13-10-23-16-26/h2-10,13,16H,1,11-12,14-15H2
• InChIKey: IEQROOHKWAXQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-[4-(1H-imidazol-1-yl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-[4-(imidazol-1-yl)benzoyl]-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-4-[4-(1H-imidazol-1-yl)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4762757
• LogD (pH = 7.4): 2.9424489
• Log P: 2.9753041
• Molar Refractivity: 114.5086 cm^3
• Polarizability: 39.10942 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.94
• LOG S: -3.51
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3