3-(3-hydroxy-1,2-oxazol-5-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase ID: 454050
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: N1(c2c(CNC(=O)CCc3cc(no3)O)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CCc1onc(c1)O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H22N4O3/c26-19(8-7-18-12-20(27)24-28-18)23-13-16-6-3-10-22-21(16)25-11-9-15-4-1-2-5-17(15)14-25/h1-6,10,12H,7-9,11,13-14H2,(H,23,26)(H,24,27)
• InChIKey: FWYIQTOQDZUDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-3-(3-hydroxyisoxazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7394743
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0780077
• LogD (pH = 7.4): 1.5079556
• Log P: 2.2040226
• Molar Refractivity: 107.5734 cm^3
• Polarizability: 39.64433 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -3.2
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6