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

• ChemBase ID: 529518
• Molecular Formular: C24H24N2O3
• Molecular Mass: 388.45896
• Monoisotopic Mass: 388.17869264
• SMILES: N1(C(=O)c2occc2)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)c1ccco1)CCc1ccc(cc1)C
• InChI: InChI=1S/C24H24N2O3/c1-17-4-6-18(7-5-17)8-11-23(27)25-21-10-9-19-12-13-26(16-20(19)15-21)24(28)22-3-2-14-29-22/h2-7,9-10,14-15H,8,11-13,16H2,1H3,(H,25,27)
• InChIKey: CCJUNUQYANTQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.125887
• LogD (pH = 7.4): 4.1258864
• Log P: 4.125887
• Molar Refractivity: 114.47 cm^3
• Polarizability: 42.493187 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -6.61
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5