3-(2-methoxyphenyl)-N-[2-(2-methylpyridin-4-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide

• ChemBase ID: 534829
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: N1(c2cc(ncc2)C)Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)c1ccnc(c1)C
• InChI: InChI=1S/C25H27N3O2/c1-18-15-23(11-13-26-18)28-14-12-19-7-9-22(16-21(19)17-28)27-25(29)10-8-20-5-3-4-6-24(20)30-2/h3-7,9,11,13,15-16H,8,10,12,14,17H2,1-2H3,(H,27,29)
• InChIKey: GQQLEBXEEIECHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.670479
• LogD (pH = 7.4): 2.871054
• Log P: 4.1182966
• Molar Refractivity: 121.4925 cm^3
• Polarizability: 45.476765 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.18
• LOG S: -5.7
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6