3-(2H-1,3-benzodioxol-5-yl)-N-(3-methylbutyl)-3-phenylpropanamide

• ChemBase ID: 487699
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: c1(C(CC(=O)NCCC(C)C)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: CC(CCNC(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C21H25NO3/c1-15(2)10-11-22-21(23)13-18(16-6-4-3-5-7-16)17-8-9-19-20(12-17)25-14-24-19/h3-9,12,15,18H,10-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: UDSHPVIQIFRAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-(3-methylbutyl)-3-phenylpropanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-(3-methylbutyl)-3-phenylpropanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-(3-methylbutyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6181755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1272707
• LogD (pH = 7.4): 4.1272707
• Log P: 4.1272707
• Molar Refractivity: 97.5182 cm^3
• Polarizability: 38.32418 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.01
• LOG S: -4.92
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6