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

• ChemBase ID: 523227
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(C(=O)COc2ccccc2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)COc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c25-21(15-28-19-5-2-1-3-6-19)24-11-10-16-8-9-18(13-17(16)14-24)23-22(26)20-7-4-12-27-20/h1-3,5-6,8-9,13,20H,4,7,10-12,14-15H2,(H,23,26)
• InChIKey: HVWNFMJHPIBWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-phenoxyacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• Synonyms: N-[2-(2-phenoxyacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3796716
• LogD (pH = 7.4): 2.37967
• Log P: 2.3796716
• Molar Refractivity: 106.7463 cm^3
• Polarizability: 40.65387 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.29
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5