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

• ChemBase ID: 758765
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(C(CC(=O)NCCCn2cncc2)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCCn1ccnc1
• InChI: InChI=1S/C22H23N3O3/c26-22(24-9-4-11-25-12-10-23-15-25)14-19(17-5-2-1-3-6-17)18-7-8-20-21(13-18)28-16-27-20/h1-3,5-8,10,12-13,15,19H,4,9,11,14,16H2,(H,24,26)
• InChIKey: NSWLKMSILBQTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.369289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9504032
• LogD (pH = 7.4): 2.4145741
• Log P: 2.4832394
• Molar Refractivity: 105.9019 cm^3
• Polarizability: 41.047157 Å^3
• Polar Surface Area: 65.38 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: 2.58
• LOG S: -4.16
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 8