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

• ChemBase ID: 656695
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1(C(CC(=O)NCCNC(=O)C)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCNC(=O)C
• InChI: InChI=1S/C20H22N2O4/c1-14(23)21-9-10-22-20(24)12-17(15-5-3-2-4-6-15)16-7-8-18-19(11-16)26-13-25-18/h2-8,11,17H,9-10,12-13H2,1H3,(H,21,23)(H,22,24)
• InChIKey: FLXFHBYMFOKOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5382155
• LogD (pH = 7.4): 1.5382155
• Log P: 1.5382155
• Molar Refractivity: 96.4896 cm^3
• Polarizability: 37.69694 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.22
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7