3-{[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 608274
• Molecular Formular: C19H16N4O3
• Molecular Mass: 348.35534
• Monoisotopic Mass: 348.12224039
• SMILES: c1(n(nc(n1)C)c1cc2c(OCO2)cc1)CC1NC(=O)c2c1cccc2
• Canonical SMILES: Cc1nn(c(n1)CC1NC(=O)c2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N4O3/c1-11-20-18(9-15-13-4-2-3-5-14(13)19(24)21-15)23(22-11)12-6-7-16-17(8-12)26-10-25-16/h2-8,15H,9-10H2,1H3,(H,21,24)
• InChIKey: RKKSHXFWWGXQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{[2-(2H-1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{[1-(1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.339305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4383638
• LogD (pH = 7.4): 2.438395
• Log P: 2.4383955
• Molar Refractivity: 94.824 cm^3
• Polarizability: 36.13405 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -3.29
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 3