2-hydroxy-N-[(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 607900
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1c(occ1CN1CC(CNC(=O)c2c(nccc2)O)CC1)C(C)C
• Canonical SMILES: O=C(c1cccnc1O)NCC1CCN(C1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C18H24N4O3/c1-12(2)18-21-14(11-25-18)10-22-7-5-13(9-22)8-20-17(24)15-4-3-6-19-16(15)23/h3-4,6,11-13H,5,7-10H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: YOXKFDCFSOZRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-hydroxy-N-({1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: 2-hydroxy-N-({1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.036679
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32628104
• LogD (pH = 7.4): 1.7787392
• Log P: 1.9696002
• Molar Refractivity: 94.1818 cm^3
• Polarizability: 35.77083 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: 6
• H Donor: 2
• Log P: 0.4
• LOG S: -2.05
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6