3-(1,2-oxazinan-2-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]propanamide

• ChemBase ID: 357482
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(nccc1)CC(NC(=O)CCN1OCCCC1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)CCN1CCCCO1
• InChI: InChI=1S/C18H24N4O2/c23-18(9-13-22-12-4-5-14-24-22)20-17(15-21-11-6-10-19-21)16-7-2-1-3-8-16/h1-3,6-8,10-11,17H,4-5,9,12-15H2,(H,20,23)
• InChIKey: YZYKEPPQMOJRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazinan-2-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(1,2-oxazinan-2-yl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]propanamide
• Synonyms: 3-(1,2-oxazinan-2-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.681505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.353822
• LogD (pH = 7.4): 1.3545728
• Log P: 1.3545825
• Molar Refractivity: 103.2594 cm^3
• Polarizability: 35.999657 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.6
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7