N-[2-(2-methyl-4-oxopentanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(4-methylphenyl)propanamide

• ChemBase ID: 676853
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: N1(C(=O)C(CC(=O)C)C)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)C(CC(=O)C)C)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H30N2O3/c1-17-4-6-20(7-5-17)8-11-24(29)26-23-10-9-21-12-13-27(16-22(21)15-23)25(30)18(2)14-19(3)28/h4-7,9-10,15,18H,8,11-14,16H2,1-3H3,(H,26,29)
• InChIKey: CGLRAOMQOCRZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methyl-4-oxopentanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(4-methylphenyl)propanamide
• IUPAC Traditional name: N-[2-(2-methyl-4-oxopentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylphenyl)propanamide
• Synonyms: N-[2-(2-methyl-4-oxopentanoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-3-(4-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.90894
• LogD (pH = 7.4): 3.90894
• Log P: 3.9089403
• Molar Refractivity: 120.4275 cm^3
• Polarizability: 45.52724 Å^3
• Polar Surface Area: 66.48 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: 3.08
• LOG S: -5.7
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7