N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 510139
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nc(on1)CCNC(=O)C(N1Cc2c(CC1)cccc2)C)c1ncccc1
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-15(26-13-10-16-6-2-3-7-17(16)14-26)21(27)23-12-9-19-24-20(25-28-19)18-8-4-5-11-22-18/h2-8,11,15H,9-10,12-14H2,1H3,(H,23,27)
• InChIKey: LAXDIGIUMWJENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.085082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1304749
• LogD (pH = 7.4): 2.6261845
• Log P: 2.8415468
• Molar Refractivity: 117.345 cm^3
• Polarizability: 41.08072 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.83
• LOG S: -4.37
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6