4-methyl-1-({4-[methyl(phenyl)amino]phenyl}methyl)-1,4-diazepan-5-one

• ChemBase ID: 686936
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(N(c2ccccc2)C)cc1)C
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCC(=O)N(CC1)C
• InChI: InChI=1S/C20H25N3O/c1-21-14-15-23(13-12-20(21)24)16-17-8-10-19(11-9-17)22(2)18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3
• InChIKey: OQEARSLCDNYMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-({4-[methyl(phenyl)amino]phenyl}methyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-methyl-1-({4-[methyl(phenyl)amino]phenyl}methyl)-1,4-diazepan-5-one
• Synonyms: 4-methyl-1-{4-[methyl(phenyl)amino]benzyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.193376
• LogD (pH = 7.4): 1.5373421
• Log P: 2.762125
• Molar Refractivity: 98.4142 cm^3
• Polarizability: 37.816326 Å^3
• Polar Surface Area: 26.79 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: 3.92
• LOG S: -2.32
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4