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

• ChemBase ID: 674737
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(CC(C)C)cc1)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCC(=O)N(CC1)C)C
• InChI: InChI=1S/C17H26N2O/c1-14(2)12-15-4-6-16(7-5-15)13-19-9-8-17(20)18(3)10-11-19/h4-7,14H,8-13H2,1-3H3
• InChIKey: UZSXCDRZQATGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-{[4-(2-methylpropyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 4-methyl-1-{[4-(2-methylpropyl)phenyl]methyl}-1,4-diazepan-5-one
• Synonyms: 1-(4-isobutylbenzyl)-4-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19723934
• LogD (pH = 7.4): 1.5235881
• Log P: 2.788101
• Molar Refractivity: 83.8231 cm^3
• Polarizability: 32.52693 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: 3.71
• LOG S: -1.24
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3