N-[2-(5-methylfuran-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 563150
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H24N2O2/c1-14-7-8-18(23-14)9-11-20-19(22)15(2)21-12-10-16-5-3-4-6-17(16)13-21/h3-8,15H,9-13H2,1-2H3,(H,20,22)
• InChIKey: RQOSKEGPUQGYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.309909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6184679
• LogD (pH = 7.4): 2.1869528
• Log P: 2.4622529
• Molar Refractivity: 92.2263 cm^3
• Polarizability: 35.208122 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.74
• LOG S: -4.67
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5