3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[3-(pyridin-2-yl)propyl]propanamide

• ChemBase ID: 571486
• Molecular Formular: C24H24N2O3
• Molecular Mass: 388.45896
• Monoisotopic Mass: 388.17869264
• SMILES: c1(C(CC(=O)NCCCc2ncccc2)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCCc1ccccn1
• InChI: InChI=1S/C24H24N2O3/c27-24(26-14-6-10-20-9-4-5-13-25-20)16-21(18-7-2-1-3-8-18)19-11-12-22-23(15-19)29-17-28-22/h1-5,7-9,11-13,15,21H,6,10,14,16-17H2,(H,26,27)
• InChIKey: FNDNAJSOTWFYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[3-(pyridin-2-yl)propyl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[3-(pyridin-2-yl)propyl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-3-phenyl-N-(3-pyridin-2-ylpropyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.345065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5829206
• LogD (pH = 7.4): 3.6296668
• Log P: 3.6302993
• Molar Refractivity: 110.4839 cm^3
• Polarizability: 43.33651 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.61
• LOG S: -3.81
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 8