N'-(4-methylphenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]propanediamide

• ChemBase ID: 343128
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(CC(=O)NCCN1Cc2c(CC1)cccc2)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-16-6-8-19(9-7-16)23-21(26)14-20(25)22-11-13-24-12-10-17-4-2-3-5-18(17)15-24/h2-9H,10-15H2,1H3,(H,22,25)(H,23,26)
• InChIKey: DALMLAMFVQEGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4-methylphenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]propanediamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-(4-methylphenyl)propanediamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-N'-(4-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.215051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.56748444
• LogD (pH = 7.4): 2.2913952
• Log P: 2.8163457
• Molar Refractivity: 104.9665 cm^3
• Polarizability: 39.542915 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -4.48
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6