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

• ChemBase ID: 549054
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(=O)N(CC1)C
• InChI: InChI=1S/C14H20N2O/c1-12-3-5-13(6-4-12)11-16-8-7-14(17)15(2)9-10-16/h3-6H,7-11H2,1-2H3
• InChIKey: FPTSKLJUYMPSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3866864
• LogD (pH = 7.4): 0.32929894
• Log P: 1.6119446
• Molar Refractivity: 70.0725 cm^3
• Polarizability: 26.993286 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.48
• LOG S: -0.37
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2