1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-4-phenylbutane-1,2-dione

• ChemBase ID: 497694
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C(=O)CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c25-20-16-23(15-19-9-5-2-6-10-19)13-14-24(17-20)22(27)21(26)12-11-18-7-3-1-4-8-18/h1-10,20,25H,11-17H2
• InChIKey: BEKLKLYSEXRKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-4-phenylbutane-1,2-dione
• IUPAC Traditional name: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-4-phenylbutane-1,2-dione
• Synonyms: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-1-oxo-4-phenyl-2-butanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5969493
• LogD (pH = 7.4): 2.8268073
• Log P: 2.9264498
• Molar Refractivity: 105.5534 cm^3
• Polarizability: 41.034534 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.28
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6