2-(2,3-dihydro-1H-inden-1-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide

• ChemBase ID: 382645
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: n1(c(nnn1)CNC(=O)CC1c2c(CC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H19N5O/c25-19(12-15-11-10-14-6-4-5-9-17(14)15)20-13-18-21-22-23-24(18)16-7-2-1-3-8-16/h1-9,15H,10-13H2,(H,20,25)
• InChIKey: PJXZKLHOAQEJDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.411026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6440747
• LogD (pH = 7.4): 2.6440744
• Log P: 2.6440747
• Molar Refractivity: 97.3476 cm^3
• Polarizability: 36.7001 Å^3
• Polar Surface Area: 72.7 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: 2.97
• LOG S: -4.17
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5