1-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 770212
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(cn(nc1)Cc1ccccc1)C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNC(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c22-16(18-7-9-20-8-4-10-24-17(20)23)15-11-19-21(13-15)12-14-5-2-1-3-6-14/h1-3,5-6,11,13H,4,7-10,12H2,(H,18,22)
• InChIKey: OYGPGWWQRLCYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.396539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9531484
• LogD (pH = 7.4): 0.95315963
• Log P: 0.95316017
• Molar Refractivity: 100.3594 cm^3
• Polarizability: 33.589146 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6