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

• ChemBase ID: 569122
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: c1(C(CC(=O)NCC(=C)C)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCC(=C)C
• InChI: InChI=1S/C20H21NO3/c1-14(2)12-21-20(22)11-17(15-6-4-3-5-7-15)16-8-9-18-19(10-16)24-13-23-18/h3-10,17H,1,11-13H2,2H3,(H,21,22)
• InChIKey: JQHLVXICGCCNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)-3-phenylpropanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)-3-phenylpropanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-(2-methyl-2-propen-1-yl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.376765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4909637
• LogD (pH = 7.4): 3.490964
• Log P: 3.490964
• Molar Refractivity: 92.5407 cm^3
• Polarizability: 36.241238 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -4.49
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6