3-[1-(furan-2-ylmethyl)-1H-imidazol-2-yl]-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 441838
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: c1(c2n(Cc3occc3)ccn2)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)c1nccn1Cc1ccco1
• InChI: InChI=1S/C19H17N3O2/c1-12-8-13(2)17-14(9-12)10-16(19(23)21-17)18-20-5-6-22(18)11-15-4-3-7-24-15/h3-10H,11H2,1-2H3,(H,21,23)
• InChIKey: XWYXNERHQBOUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(furan-2-ylmethyl)-1H-imidazol-2-yl]-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[1-(furan-2-ylmethyl)imidazol-2-yl]-6,8-dimethyl-1H-quinolin-2-one
• Synonyms: 3-[1-(2-furylmethyl)-1H-imidazol-2-yl]-6,8-dimethylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.380687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.55664
• LogD (pH = 7.4): 3.5595064
• Log P: 3.5595436
• Molar Refractivity: 94.1459 cm^3
• Polarizability: 34.378468 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.35
• Polar Surface Area: 63.82 Å^2
• Rotatable Bonds: 3