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

• ChemBase ID: 325251
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(=O)COC)Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2
• Canonical SMILES: COCC(=O)N1CCc2c(C1)cc(cc2)NC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C22H26N2O4/c1-27-15-22(26)24-12-11-16-7-9-19(13-18(16)14-24)23-21(25)10-8-17-5-3-4-6-20(17)28-2/h3-7,9,13H,8,10-12,14-15H2,1-2H3,(H,23,25)
• InChIKey: BCQBVKASPBWYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.08192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3662515
• LogD (pH = 7.4): 2.3662515
• Log P: 2.3662515
• Molar Refractivity: 109.284 cm^3
• Polarizability: 41.377144 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -4.12
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5