1-cyclohexyl-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 853686
• Molecular Formular: C18H25FN2O
• Molecular Mass: 304.4023032
• Monoisotopic Mass: 304.19509165
• SMILES: N1(C(=O)CCN(CC1)C1CCCCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C1CCCCC1
• InChI: InChI=1S/C18H25FN2O/c19-16-6-4-5-15(13-16)14-21-12-11-20(10-9-18(21)22)17-7-2-1-3-8-17/h4-6,13,17H,1-3,7-12,14H2
• InChIKey: DGCKWHCTWNJMAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-cyclohexyl-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 1-cyclohexyl-4-(3-fluorobenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.11524815
• LogD (pH = 7.4): 1.5159146
• Log P: 3.0404956
• Molar Refractivity: 86.2619 cm^3
• Polarizability: 33.35132 Å^3
• Polar Surface Area: 23.55 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: 3.7
• LOG S: -1.86
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3