1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-chlorophenyl)-3-phenylpropan-1-one

• ChemBase ID: 548917
• Molecular Formular: C22H25ClN2O2
• Molecular Mass: 384.8991
• Monoisotopic Mass: 384.16045573
• SMILES: C(=O)(N1CCN(C(=O)C)CCC1)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C22H25ClN2O2/c1-17(26)24-11-6-12-25(14-13-24)22(27)16-21(18-7-3-2-4-8-18)19-9-5-10-20(23)15-19/h2-5,7-10,15,21H,6,11-14,16H2,1H3
• InChIKey: ATIWMQNCTXTXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-chlorophenyl)-3-phenylpropan-1-one
• IUPAC Traditional name: 1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-chlorophenyl)-3-phenylpropan-1-one
• Synonyms: 1-acetyl-4-[3-(3-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8548136
• LogD (pH = 7.4): 2.8548136
• Log P: 2.8548136
• Molar Refractivity: 108.2173 cm^3
• Polarizability: 41.883408 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.5
• LOG S: -3.94
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4