3-(2H-1,3-benzodioxol-5-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide

• ChemBase ID: 564135
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(n(ccn1)CC)CNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: CCn1ccnc1CNC(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-2-25-11-10-23-21(25)14-24-22(26)13-18(16-6-4-3-5-7-16)17-8-9-19-20(12-17)28-15-27-19/h3-12,18H,2,13-15H2,1H3,(H,24,26)
• InChIKey: XAEABSIGPDAPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(1-ethylimidazol-2-yl)methyl]-3-phenylpropanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.351225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2384453
• LogD (pH = 7.4): 2.7591233
• Log P: 2.7760062
• Molar Refractivity: 105.6357 cm^3
• Polarizability: 40.964893 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -4.59
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6