1-benzyl-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 499647
• Molecular Formular: C20H24N2O
• Molecular Mass: 308.41736
• Monoisotopic Mass: 308.1888634
• SMILES: N1(C(=O)CCN(Cc2ccccc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O/c1-17-7-5-6-10-19(17)16-22-14-13-21(12-11-20(22)23)15-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3
• InChIKey: SXICGWGVFVZWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-benzyl-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 1-benzyl-4-(2-methylbenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99435437
• LogD (pH = 7.4): 2.7391448
• Log P: 3.3364177
• Molar Refractivity: 94.6851 cm^3
• Polarizability: 36.615097 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: 3.91
• LOG S: -2.14
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4