2-(5-phenoxyfuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 538436
• Molecular Formular: C20H17NO4
• Molecular Mass: 335.35328
• Monoisotopic Mass: 335.11575803
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C20H17NO4/c22-17-13-21(12-14-6-4-5-9-16(14)17)20(23)18-10-11-19(25-18)24-15-7-2-1-3-8-15/h1-11,17,22H,12-13H2
• InChIKey: TWLWIPNVFJBBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-phenoxyfuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-(5-phenoxyfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-(5-phenoxy-2-furoyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.033936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7664285
• LogD (pH = 7.4): 2.7664285
• Log P: 2.7664285
• Molar Refractivity: 91.9445 cm^3
• Polarizability: 35.367348 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -3.79
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3