1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 359300
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1n(C2CC2)ccn1
• Canonical SMILES: O=c1cc(C)n(c2c1cccc2)Cc1nccn1C1CC1
• InChI: InChI=1S/C17H17N3O/c1-12-10-16(21)14-4-2-3-5-15(14)20(12)11-17-18-8-9-19(17)13-6-7-13/h2-5,8-10,13H,6-7,11H2,1H3
• InChIKey: RFCLGNOHCRGEKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-[(1-cyclopropylimidazol-2-yl)methyl]-2-methylquinolin-4-one
• Synonyms: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-2-methylquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.04077
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3576931
• LogD (pH = 7.4): 2.1491537
• Log P: 2.3563452
• Molar Refractivity: 84.0749 cm^3
• Polarizability: 30.87348 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: 1.98
• LOG S: -2.93
• Polar Surface Area: 39.82 Å^2
• Rotatable Bonds: 3