N-{2-[3-(1,2-oxazolidin-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide

• ChemBase ID: 414876
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1(C(=O)CCN2OCCC2)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)CCN1CCCO1
• InChI: InChI=1S/C21H24N4O3/c26-20(7-12-25-10-1-13-28-25)24-11-6-16-2-3-19(14-18(16)15-24)23-21(27)17-4-8-22-9-5-17/h2-5,8-9,14H,1,6-7,10-13,15H2,(H,23,27)
• InChIKey: VNZVKMLWKPGDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(1,2-oxazolidin-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide
• IUPAC Traditional name: N-{2-[3-(1,2-oxazolidin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-4-carboxamide
• Synonyms: N-{2-[3-(2-isoxazolidinyl)propanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68524414
• LogD (pH = 7.4): 0.68564314
• Log P: 0.68564886
• Molar Refractivity: 107.5351 cm^3
• Polarizability: 40.583725 Å^3
• Polar Surface Area: 74.77 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: 1.29
• LOG S: -2.55
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5