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

• ChemBase ID: 542468
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: N1(C(=O)CC=C)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: C=CCC(=O)N1CCc2c(C1)cc(cc2)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C23H26N2O2/c1-3-4-23(27)25-14-13-19-10-11-21(15-20(19)16-25)24-22(26)12-9-18-7-5-17(2)6-8-18/h3,5-8,10-11,15H,1,4,9,12-14,16H2,2H3,(H,24,26)
• InChIKey: CPSLYOYTZKQFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0525823
• LogD (pH = 7.4): 4.0525823
• Log P: 4.0525823
• Molar Refractivity: 110.6806 cm^3
• Polarizability: 41.541286 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.03
• LOG S: -5.78
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6