2-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 663129
• Molecular Formular: C21H19NO3S
• Molecular Mass: 365.44546
• Monoisotopic Mass: 365.10856447
• SMILES: N1(C(=O)c2oc(cc2)CSc2ccccc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)c1ccc(o1)CSc1ccccc1
• InChI: InChI=1S/C21H19NO3S/c23-19-13-22(12-15-6-4-5-9-18(15)19)21(24)20-11-10-16(25-20)14-26-17-7-2-1-3-8-17/h1-11,19,23H,12-14H2
• InChIKey: FPVICLCMZARGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-{5-[(phenylthio)methyl]-2-furoyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -4.22

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.033936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1898563
• LogD (pH = 7.4): 3.1898563
• Log P: 3.1898563
• Molar Refractivity: 103.9026 cm^3
• Polarizability: 39.508297 Å^3
• Polar Surface Area: 53.68 Å^2