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

• ChemBase ID: 817896
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N1(C(=O)C2OCCC2)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)C1CCCO1
• InChI: InChI=1S/C20H21N3O3/c24-19(17-4-1-2-9-21-17)22-16-7-6-14-8-10-23(13-15(14)12-16)20(25)18-5-3-11-26-18/h1-2,4,6-7,9,12,18H,3,5,8,10-11,13H2,(H,22,24)
• InChIKey: NAXTVROOPOYQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.8851204
• Molar Refractivity: 98.9258 cm^3
• Polarizability: 37.2219 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.67499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8851162
• LogD (pH = 7.4): 1.8851181

供应商提供(Chembridge)

• Log P: 1.66
• LOG S: -3.47
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1