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

• ChemBase ID: 603310
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C1(ON=C(C1)C)(C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1)C
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-15-12-21(2,27-24-15)20(26)23-13-17-8-5-10-22-19(17)25-11-9-16-6-3-4-7-18(16)14-25/h3-8,10H,9,11-14H2,1-2H3,(H,23,26)
• InChIKey: LWUQJRSOGNVMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.665649
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2770498
• LogD (pH = 7.4): 2.9233494
• Log P: 2.9451647
• Molar Refractivity: 105.0212 cm^3
• Polarizability: 39.66417 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -4.05
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 4