N-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 864804
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(c(ncc1)CNC(=O)CCN1OCCCC1)Cc1ccccc1
• Canonical SMILES: O=C(NCc1nccn1Cc1ccccc1)CCN1CCCCO1
• InChI: InChI=1S/C18H24N4O2/c23-18(8-11-22-10-4-5-13-24-22)20-14-17-19-9-12-21(17)15-16-6-2-1-3-7-16/h1-3,6-7,9,12H,4-5,8,10-11,13-15H2,(H,20,23)
• InChIKey: CAQIPSTVBVARFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-[(1-benzylimidazol-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4522521
• LogD (pH = 7.4): 0.9526757
• Log P: 0.96808016
• Molar Refractivity: 92.3879 cm^3
• Polarizability: 35.92652 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: 1.71
• LOG S: -3.05
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7