N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N'-(4-methylphenyl)propanediamide

• ChemBase ID: 844452
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: C(=O)(CC(=O)NCCC1Oc2c(OC1)cccc2)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H22N2O4/c1-14-6-8-15(9-7-14)22-20(24)12-19(23)21-11-10-16-13-25-17-4-2-3-5-18(17)26-16/h2-9,16H,10-13H2,1H3,(H,21,23)(H,22,24)
• InChIKey: JCXFYCSKSLGCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N'-(4-methylphenyl)propanediamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N'-(4-methylphenyl)propanediamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N'-(4-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4679196
• LogD (pH = 7.4): 2.467919
• Log P: 2.4679196
• Molar Refractivity: 98.6072 cm^3
• Polarizability: 37.61705 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -4.43
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6