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

• ChemBase ID: 320198
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C1(=O)NCCN(Cc2c(OCCc3ccccc3)cccc2)CC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1ccccc1OCCc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c23-20-10-13-22(14-12-21-20)16-18-8-4-5-9-19(18)24-15-11-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,21,23)
• InChIKey: ZFCBBYQFMSLTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.426048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46939304
• LogD (pH = 7.4): 2.1963124
• Log P: 2.7303102
• Molar Refractivity: 95.9654 cm^3
• Polarizability: 37.266777 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.19
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6