2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase ID: 720732
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1ccncc1
• InChI: InChI=1S/C18H20N2O/c21-18(20-12-9-14-7-10-19-11-8-14)13-16-6-5-15-3-1-2-4-17(15)16/h1-4,7-8,10-11,16H,5-6,9,12-13H2,(H,20,21)
• InChIKey: JAVKNYKGJFOVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(4-pyridinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.701401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4881775
• LogD (pH = 7.4): 2.6027365
• Log P: 2.6044726
• Molar Refractivity: 83.6838 cm^3
• Polarizability: 32.325405 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.33
• LOG S: -1.94
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5