1-(6-hydroxy-4-{[4-(2-phenylethoxy)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 522316
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C(=O)C)CC(CN(Cc2ccc(cc2)OCCc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-18(25)24-13-12-23(16-21(26)17-24)15-20-7-9-22(10-8-20)27-14-11-19-5-3-2-4-6-19/h2-10,21,26H,11-17H2,1H3
• InChIKey: LDYLMRMXUDVHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxy-4-{[4-(2-phenylethoxy)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-hydroxy-4-{[4-(2-phenylethoxy)phenyl]methyl}-1,4-diazepan-1-yl)ethanone
• Synonyms: 1-acetyl-4-[4-(2-phenylethoxy)benzyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3414405
• LogD (pH = 7.4): 1.9243277
• Log P: 2.2137847
• Molar Refractivity: 106.7153 cm^3
• Polarizability: 41.560413 Å^3
• Polar Surface Area: 53.01 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: 2.37
• LOG S: -3.91
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6