1-(4-ethoxy-3-methylphenyl)-4-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butane-1,4-dione

• ChemBase ID: 748614
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: N1(C(=O)CCC(=O)c2cc(c(cc2)OCC)C)Cc2c(C(C1)O)cccc2
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C22H25NO4/c1-3-27-21-10-8-16(12-15(21)2)19(24)9-11-22(26)23-13-17-6-4-5-7-18(17)20(25)14-23/h4-8,10,12,20,25H,3,9,11,13-14H2,1-2H3
• InChIKey: AVQYSJVWWBDUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-3-methylphenyl)-4-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butane-1,4-dione
• IUPAC Traditional name: 1-(4-ethoxy-3-methylphenyl)-4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
• Synonyms: 1-(4-ethoxy-3-methylphenyl)-4-(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)-4-oxobutan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.554089
• LogD (pH = 7.4): 2.554089
• Log P: 2.554089
• Molar Refractivity: 104.3524 cm^3
• Polarizability: 40.078396 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.08
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6