3-methoxy-N-(2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide

• ChemBase ID: 350078
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: N1(C(=O)c2oc(cc2)CSC)Cc2c(CC1)ccc(NC(=O)CCOC)c2
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1ccc(o1)CSC
• InChI: InChI=1S/C20H24N2O4S/c1-25-10-8-19(23)21-16-4-3-14-7-9-22(12-15(14)11-16)20(24)18-6-5-17(26-18)13-27-2/h3-6,11H,7-10,12-13H2,1-2H3,(H,21,23)
• InChIKey: APPZGNPVLGERKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-(2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide
• IUPAC Traditional name: 3-methoxy-N-(2-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,4-dihydro-1H-isoquinolin-7-yl)propanamide
• Synonyms: 3-methoxy-N-(2-{5-[(methylthio)methyl]-2-furoyl}-1,2,3,4-tetrahydro-7-isoquinolinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0315707
• LogD (pH = 7.4): 2.0315704
• Log P: 2.0315707
• Molar Refractivity: 108.7857 cm^3
• Polarizability: 40.43869 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -5.35
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5