3-(2H-1,3-benzodioxol-5-yl)-1-(1,4-oxazepan-4-yl)-3-phenylpropan-1-one

• ChemBase ID: 714797
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C(=O)(CC(c1cc2c(OCO2)cc1)c1ccccc1)N1CCCOCC1
• Canonical SMILES: O=C(N1CCOCCC1)CC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C21H23NO4/c23-21(22-9-4-11-24-12-10-22)14-18(16-5-2-1-3-6-16)17-7-8-19-20(13-17)26-15-25-19/h1-3,5-8,13,18H,4,9-12,14-15H2
• InChIKey: AXTLWKARPKSUTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-(1,4-oxazepan-4-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-(1,4-oxazepan-4-yl)-3-phenylpropan-1-one
• Synonyms: 4-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.581488
• LogD (pH = 7.4): 2.5814881
• Log P: 2.5814881
• Molar Refractivity: 97.9326 cm^3
• Polarizability: 38.28673 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.55
• LOG S: -4.81
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4