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

• ChemBase ID: 425361
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: N1(C(=O)c2nccnc2)Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1cnccn1
• InChI: InChI=1S/C24H24N4O3/c1-31-22-5-3-2-4-18(22)7-9-23(29)27-20-8-6-17-10-13-28(16-19(17)14-20)24(30)21-15-25-11-12-26-21/h2-6,8,11-12,14-15H,7,9-10,13,16H2,1H3,(H,27,29)
• InChIKey: UTOXFHBJQDTZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3450527
• LogD (pH = 7.4): 2.3450527
• Log P: 2.345053
• Molar Refractivity: 118.8153 cm^3
• Polarizability: 44.59514 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -5.48
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5