2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-phenylethan-1-one

• ChemBase ID: 400367
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)C(c1ccccc1)O
• Canonical SMILES: O=C(C(c1ccccc1)O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-16-8-5-6-11-18(16)21-12-7-13-22(15-14-21)20(24)19(23)17-9-3-2-4-10-17/h2-6,8-11,19,23H,7,12-15H2,1H3
• InChIKey: CURMMEUXUDANOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-phenylethanone
• Synonyms: 2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxo-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7209702
• LogD (pH = 7.4): 2.8460102
• Log P: 2.847866
• Molar Refractivity: 96.7746 cm^3
• Polarizability: 36.815216 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -4.07
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3