7-hydroxy-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 488333
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(c3)C)O)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C16H19N3O3/c1-10-7-11-12(8-15(21)18-13(11)9-14(10)20)16-17-3-4-19(16)5-6-22-2/h3-4,7,9,12,20H,5-6,8H2,1-2H3,(H,18,21)
• InChIKey: CSUYMWZNLVNCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-hydroxy-4-[1-(2-methoxyethyl)imidazol-2-yl]-6-methyl-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-hydroxy-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-6-methyl-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.53339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7150736
• LogD (pH = 7.4): 1.3010337
• Log P: 1.3271062
• Molar Refractivity: 84.1979 cm^3
• Polarizability: 31.252672 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -2.74
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4