4-[(4-fluorophenyl)methyl]-1-(1H-imidazole-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 500256
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: N1(C(CN(C(=O)c2ncc[nH]2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1ncc[nH]1)C
• InChI: InChI=1S/C19H23FN4O2/c1-13(2)16-12-23(19(26)18-21-8-9-22-18)10-7-17(25)24(16)11-14-3-5-15(20)6-4-14/h3-6,8-9,13,16H,7,10-12H2,1-2H3,(H,21,22)
• InChIKey: BXHCBFYLOYSYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-1-(1H-imidazole-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-1-(1H-imidazole-2-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 4-(4-fluorobenzyl)-1-(1H-imidazol-2-ylcarbonyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.822337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8831394
• LogD (pH = 7.4): 1.8838322
• Log P: 1.885439
• Molar Refractivity: 96.0358 cm^3
• Polarizability: 36.33654 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -3.1
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4