4-ethyl-1-{[4-(2-methylphenyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase ID: 706757
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(c2c(C)cccc2)cc1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C21H26N2O/c1-3-23-15-14-22(13-12-21(23)24)16-18-8-10-19(11-9-18)20-7-5-4-6-17(20)2/h4-11H,3,12-16H2,1-2H3
• InChIKey: PCHVSDGTWRZWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-{[4-(2-methylphenyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 4-ethyl-1-{[4-(2-methylphenyl)phenyl]methyl}-1,4-diazepan-5-one
• Synonyms: 4-ethyl-1-[(2'-methyl-4-biphenylyl)methyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.54908943
• LogD (pH = 7.4): 2.2352264
• Log P: 3.615978
• Molar Refractivity: 99.9573 cm^3
• Polarizability: 39.867 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.6
• LOG S: -2.71
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3