3-methoxy-N-{2-[2-(phenylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

• ChemBase ID: 717000
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: N1(C(=O)CSc2ccccc2)Cc2c(CC1)ccc(NC(=O)CCOC)c2
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)CSc1ccccc1
• InChI: InChI=1S/C21H24N2O3S/c1-26-12-10-20(24)22-18-8-7-16-9-11-23(14-17(16)13-18)21(25)15-27-19-5-3-2-4-6-19/h2-8,13H,9-12,14-15H2,1H3,(H,22,24)
• InChIKey: ZSUUXQHEENVZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-{2-[2-(phenylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide
• IUPAC Traditional name: 3-methoxy-N-{2-[2-(phenylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}propanamide
• Synonyms: 3-methoxy-N-{2-[(phenylthio)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.473485
• LogD (pH = 7.4): 2.473485
• Log P: 2.473485
• Molar Refractivity: 110.6027 cm^3
• Polarizability: 41.9028 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.32
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7