2-[2-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-3-phenylcyclopent-2-en-1-one

• ChemBase ID: 463846
• Molecular Formular: C22H21NO3
• Molecular Mass: 347.40704
• Monoisotopic Mass: 347.15214354
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C22H21NO3/c24-20-11-10-17(15-6-2-1-3-7-15)19(20)12-22(26)23-13-16-8-4-5-9-18(16)21(25)14-23/h1-9,21,25H,10-14H2
• InChIKey: SBJPBGUCBBISMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-3-phenylcyclopent-2-en-1-one
• IUPAC Traditional name: 2-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-phenylcyclopent-2-en-1-one
• Synonyms: 2-[2-(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-phenylcyclopent-2-en-1-one

CALCULATED PROPERTIES

JChem

• Polarizability: 38.602024 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.034292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.563
• LogD (pH = 7.4): 2.563
• Log P: 2.563
• Molar Refractivity: 100.4855 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.7