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

• ChemBase ID: 713665
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: N1(C(=O)CCN(Cc2n(ccn2)CCC)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCCn1ccnc1CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H31FN4O/c1-4-11-26-13-10-24-21(26)16-25-12-9-22(28)27(20(15-25)17(2)3)14-18-5-7-19(23)8-6-18/h5-8,10,13,17,20H,4,9,11-12,14-16H2,1-3H3
• InChIKey: ZORWYMITLYIHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0926414
• LogD (pH = 7.4): 3.22764
• Log P: 3.3274713
• Molar Refractivity: 109.7258 cm^3
• Polarizability: 42.24922 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.93
• LOG S: -5.37
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7