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

• ChemBase ID: 414675
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1(C(CC(=O)NCCC(=O)N)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCC(=O)N
• InChI: InChI=1S/C19H20N2O4/c20-18(22)8-9-21-19(23)11-15(13-4-2-1-3-5-13)14-6-7-16-17(10-14)25-12-24-16/h1-7,10,15H,8-9,11-12H2,(H2,20,22)(H,21,23)
• InChIKey: WCDHLEOPHNZMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-(2-carbamoylethyl)-3-phenylpropanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-(2-carbamoylethyl)-3-phenylpropanamide
• Synonyms: N~3~-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.244126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4244062
• LogD (pH = 7.4): 1.4244062
• Log P: 1.4244062
• Molar Refractivity: 91.7022 cm^3
• Polarizability: 35.85884 Å^3
• Polar Surface Area: 90.65 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: 1.44
• LOG S: -2.58
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 7