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

• ChemBase ID: 561206
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCCn1cncc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCn2cncc2)CCC(=O)N1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4O/c1-17(2)20-15-24(10-3-11-25-13-9-23-16-25)12-8-21(27)26(20)14-18-4-6-19(22)7-5-18/h4-7,9,13,16-17,20H,3,8,10-12,14-15H2,1-2H3
• InChIKey: AZNLQWDBDATGSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.96504295
• LogD (pH = 7.4): 0.9145043
• Log P: 2.512182
• Molar Refractivity: 105.468 cm^3
• Polarizability: 40.41213 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: 2.49
• LOG S: -4.04
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7