1-(2,2-diphenylethyl)-4-methyl-1,4-diazepan-5-one

• ChemBase ID: 680127
• Molecular Formular: C20H24N2O
• Molecular Mass: 308.41736
• Monoisotopic Mass: 308.1888634
• SMILES: C1(=O)N(CCN(CC(c2ccccc2)c2ccccc2)CC1)C
• Canonical SMILES: CN1CCN(CCC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H24N2O/c1-21-14-15-22(13-12-20(21)23)16-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3
• InChIKey: WNRILYBNCXOMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-diphenylethyl)-4-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(2,2-diphenylethyl)-4-methyl-1,4-diazepan-5-one
• Synonyms: 1-(2,2-diphenylethyl)-4-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4826192
• LogD (pH = 7.4): 0.84944785
• Log P: 2.8859613
• Molar Refractivity: 94.3529 cm^3
• Polarizability: 36.617153 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: 3.68
• LOG S: -1.8
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4