3-(2-chlorophenyl)-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one

• ChemBase ID: 720316
• Molecular Formular: C20H23ClN2O
• Molecular Mass: 342.86242
• Monoisotopic Mass: 342.14989105
• SMILES: C(=O)(CC(c1c(Cl)cccc1)c1ccccc1)N1CCCNCC1
• Canonical SMILES: O=C(N1CCCNCC1)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C20H23ClN2O/c21-19-10-5-4-9-17(19)18(16-7-2-1-3-8-16)15-20(24)23-13-6-11-22-12-14-23/h1-5,7-10,18,22H,6,11-15H2
• InChIKey: VKIOWVPCWNGNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
• Synonyms: 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36567914
• LogD (pH = 7.4): 1.9983786
• Log P: 3.2448714
• Molar Refractivity: 98.6514 cm^3
• Polarizability: 38.526375 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.08
• LOG S: -5.18
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4