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

• ChemBase ID: 704766
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: N1(C(=O)C(CC)C)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(cc2)NC(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C24H30N2O2/c1-4-18(3)24(28)26-14-13-20-10-11-22(15-21(20)16-26)25-23(27)12-9-19-7-5-17(2)6-8-19/h5-8,10-11,15,18H,4,9,12-14,16H2,1-3H3,(H,25,27)
• InChIKey: BJZWAVVNHJAXTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.899556
• LogD (pH = 7.4): 4.899556
• Log P: 4.8995566
• Molar Refractivity: 115.211 cm^3
• Polarizability: 43.623913 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.081992

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.62
• LOG S: -6.0
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5