2-(2,3-dihydro-1H-inden-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 549807
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCc1ccncc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccncc1
• InChI: InChI=1S/C17H18N2O/c20-17(19-12-13-7-9-18-10-8-13)11-15-6-5-14-3-1-2-4-16(14)15/h1-4,7-10,15H,5-6,11-12H2,(H,19,20)
• InChIKey: NTOBGZDDMYBIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-(4-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.2061243
• LogD (pH = 7.4): 2.3141904
• Log P: 2.3158114
• Molar Refractivity: 78.9288 cm^3
• Polarizability: 30.478569 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.465427
• H Acceptors: 2
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.95
• LOG S: -1.51
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1