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

• ChemBase ID: 598817
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(C(CC(=O)NCCc2nccnc2)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCc1nccnc1
• InChI: InChI=1S/C22H21N3O3/c26-22(25-9-8-18-14-23-10-11-24-18)13-19(16-4-2-1-3-5-16)17-6-7-20-21(12-17)28-15-27-20/h1-7,10-12,14,19H,8-9,13,15H2,(H,25,26)
• InChIKey: JJYUCADUGLARNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1239612
• LogD (pH = 7.4): 2.1239655
• Log P: 2.1239657
• Molar Refractivity: 103.572 cm^3
• Polarizability: 40.597507 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -4.47
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7