1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 693729
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: N1(Cc2n(ccn2)C(C)C)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C1CCc2c(N1Cc1nccn1C(C)C)cccc2
• InChI: InChI=1S/C16H19N3O/c1-12(2)18-10-9-17-15(18)11-19-14-6-4-3-5-13(14)7-8-16(19)20/h3-6,9-10,12H,7-8,11H2,1-2H3
• InChIKey: XQMDPIKLGCRINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 1-[(1-isopropylimidazol-2-yl)methyl]-3,4-dihydroquinolin-2-one
• Synonyms: 1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5421069
• LogD (pH = 7.4): 2.0415342
• Log P: 2.0569136
• Molar Refractivity: 78.2603 cm^3
• Polarizability: 30.007479 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.44
• LOG S: -3.25
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3