3-(4-methylphenyl)-N-{2-[3-(methylsulfanyl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

• ChemBase ID: 518747
• Molecular Formular: C23H28N2O2S
• Molecular Mass: 396.54562
• Monoisotopic Mass: 396.18714915
• SMILES: N1(C(=O)CCSC)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)cc(cc2)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O2S/c1-17-3-5-18(6-4-17)7-10-22(26)24-21-9-8-19-11-13-25(16-20(19)15-21)23(27)12-14-28-2/h3-6,8-9,15H,7,10-14,16H2,1-2H3,(H,24,26)
• InChIKey: IJFAHHNCCQUHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-N-{2-[3-(methylsulfanyl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide
• IUPAC Traditional name: 3-(4-methylphenyl)-N-{2-[3-(methylsulfanyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}propanamide
• Synonyms: 3-(4-methylphenyl)-N-{2-[3-(methylthio)propanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.269609
• LogD (pH = 7.4): 4.269609
• Log P: 4.269609
• Molar Refractivity: 118.4898 cm^3
• Polarizability: 44.836365 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.54
• LOG S: -6.47
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6