3-ethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 561794
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(c2c(CNC(=O)C3ON=C(C3)CC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CCC1=NOC(C1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-2-18-12-19(27-24-18)21(26)23-13-16-8-5-10-22-20(16)25-11-9-15-6-3-4-7-17(15)14-25/h3-8,10,19H,2,9,11-14H2,1H3,(H,23,26)
• InChIKey: HVFHQOUZHAKFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-3-ethyl-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.771512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5454004
• LogD (pH = 7.4): 3.1911268
• Log P: 3.2129347
• Molar Refractivity: 104.9348 cm^3
• Polarizability: 39.66417 Å^3
• Polar Surface Area: 66.82 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: 2.56
• LOG S: -4.04
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 5