3-(2H-1,3-benzodioxol-5-yl)-N-methyl-3-phenyl-N-(pyrazin-2-ylmethyl)propanamide

• ChemBase ID: 576177
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: C(=O)(CC(c1cc2c(OCO2)cc1)c1ccccc1)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1)Cc1nccnc1
• InChI: InChI=1S/C22H21N3O3/c1-25(14-18-13-23-9-10-24-18)22(26)12-19(16-5-3-2-4-6-16)17-7-8-20-21(11-17)28-15-27-20/h2-11,13,19H,12,14-15H2,1H3
• InChIKey: SBGNDNZGXYIHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-3-phenyl-N-(pyrazin-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-3-phenyl-N-(pyrazin-2-ylmethyl)propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenyl-N-(2-pyrazinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.110626
• LogD (pH = 7.4): 2.1106288
• Log P: 2.110629
• Molar Refractivity: 103.7693 cm^3
• Polarizability: 40.596077 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -2.87
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 6