2-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1-benzofuran-5-carboxamide

• ChemBase ID: 614456
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c12cc(oc1ccc(C(=O)NCCN1Cc3c(CC1)cccc3)c2)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H22N2O2/c1-15-12-19-13-17(6-7-20(19)25-15)21(24)22-9-11-23-10-8-16-4-2-3-5-18(16)14-23/h2-7,12-13H,8-11,14H2,1H3,(H,22,24)
• InChIKey: GQEXTXIPBCQNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-2-methyl-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8147745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1686459
• LogD (pH = 7.4): 2.8179626
• Log P: 3.189253
• Molar Refractivity: 99.9652 cm^3
• Polarizability: 38.845306 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.58
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4