2-(2H-1,3-benzodioxol-5-yl)-N-[1-(pyridin-3-yl)propan-2-yl]acetamide

• ChemBase ID: 335584
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: C(=O)(NC(Cc1cnccc1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cc1cccnc1)NC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N2O3/c1-12(7-14-3-2-6-18-10-14)19-17(20)9-13-4-5-15-16(8-13)22-11-21-15/h2-6,8,10,12H,7,9,11H2,1H3,(H,19,20)
• InChIKey: YJHSSTRNPOKGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[1-(pyridin-3-yl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[1-(pyridin-3-yl)propan-2-yl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-(1-methyl-2-pyridin-3-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.932183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7724497
• LogD (pH = 7.4): 1.861698
• Log P: 1.8629979
• Molar Refractivity: 81.4809 cm^3
• Polarizability: 31.901514 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -1.3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5