5-(quinolin-8-yl)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 540248
• Molecular Formular: C18H13NO
• Molecular Mass: 259.30192
• Monoisotopic Mass: 259.09971404
• SMILES: c1(c2cc3c(C(=O)CC3)cc2)c2ncccc2ccc1
• Canonical SMILES: O=C1CCc2c1ccc(c2)c1cccc2c1nccc2
• InChI: InChI=1S/C18H13NO/c20-17-9-7-13-11-14(6-8-15(13)17)16-5-1-3-12-4-2-10-19-18(12)16/h1-6,8,10-11H,7,9H2
• InChIKey: YGIWKHBWGKWLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(quinolin-8-yl)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-(quinolin-8-yl)-2,3-dihydroinden-1-one
• Synonyms: 5-quinolin-8-ylindan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.073694
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6302876
• LogD (pH = 7.4): 3.6412938
• Log P: 3.641436
• Molar Refractivity: 78.7832 cm^3
• Polarizability: 32.920975 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.49
• LOG S: -4.07
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1