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

• ChemBase ID: 728846
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(=O)CCN(Cc2ccccc2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-24-19-9-7-18(8-10-19)16-22-14-13-21(12-11-20(22)23)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3
• InChIKey: PIFQVOYVVSOSHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-benzyl-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 1-benzyl-4-(4-methoxybenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33424506
• LogD (pH = 7.4): 2.0768611
• Log P: 2.6653252
• Molar Refractivity: 96.1071 cm^3
• Polarizability: 37.343132 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -1.36
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4