N-[2-(3-phenoxypropanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase ID: 502532
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: N1(C(=O)CCOc2ccccc2)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)CCOc1ccccc1
• InChI: InChI=1S/C24H23N3O3/c28-23(12-15-30-21-6-2-1-3-7-21)27-14-11-18-9-10-20(16-19(18)17-27)26-24(29)22-8-4-5-13-25-22/h1-10,13,16H,11-12,14-15,17H2,(H,26,29)
• InChIKey: PLXJJUDPPCQLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-phenoxypropanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(3-phenoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• Synonyms: N-[2-(3-phenoxypropanoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.674995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1954002
• LogD (pH = 7.4): 3.1954021
• Log P: 3.1954045
• Molar Refractivity: 115.8476 cm^3
• Polarizability: 43.83768 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -5.23
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6