3-[1-(3-ethoxypropyl)-1H-imidazol-2-yl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 856871
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)c1n(ccn1)CCCOCC
• Canonical SMILES: CCOCCCn1ccnc1c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C18H21N3O2/c1-3-23-12-6-10-21-11-9-19-17(21)15-13-14-7-4-5-8-16(14)20(2)18(15)22/h4-5,7-9,11,13H,3,6,10,12H2,1-2H3
• InChIKey: XWNGBZZPICZUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-ethoxypropyl)-1H-imidazol-2-yl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[1-(3-ethoxypropyl)imidazol-2-yl]-1-methylquinolin-2-one
• Synonyms: 3-[1-(3-ethoxypropyl)-1H-imidazol-2-yl]-1-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.978603
• LogD (pH = 7.4): 1.9817984
• Log P: 1.9818393
• Molar Refractivity: 90.8334 cm^3
• Polarizability: 34.28885 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -3.56
• Polar Surface Area: 49.05 Å^2
• Rotatable Bonds: 6