2-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 433438
• Molecular Formular: C22H21NO4
• Molecular Mass: 363.40644
• Monoisotopic Mass: 363.14705816
• SMILES: c1(C(=O)N2Cc3c(C(C2)O)cccc3)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C22H21NO4/c1-15-6-8-17(9-7-15)27-14-21-19(10-11-26-21)22(25)23-12-16-4-2-3-5-18(16)20(24)13-23/h2-11,20,24H,12-14H2,1H3
• InChIKey: QFVKPAKOTBLHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-{2-[(4-methylphenoxy)methyl]-3-furoyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.034039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2570736
• LogD (pH = 7.4): 3.2570734
• Log P: 3.2570736
• Molar Refractivity: 102.5674 cm^3
• Polarizability: 38.90255 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.45
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 4