3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(pyridin-4-yl)ethyl]propanamide

• ChemBase ID: 841574
• Molecular Formular: C23H22N2O3
• Molecular Mass: 374.43238
• Monoisotopic Mass: 374.16304257
• SMILES: c1(C(CC(=O)NCCc2ccncc2)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C23H22N2O3/c26-23(25-13-10-17-8-11-24-12-9-17)15-20(18-4-2-1-3-5-18)19-6-7-21-22(14-19)28-16-27-21/h1-9,11-12,14,20H,10,13,15-16H2,(H,25,26)
• InChIKey: YAEHGXGGSXEKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(pyridin-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(pyridin-4-yl)ethyl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(4-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.275129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1955197
• LogD (pH = 7.4): 3.3100784
• Log P: 3.3118145
• Molar Refractivity: 106.3067 cm^3
• Polarizability: 41.49264 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.92
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7