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

• ChemBase ID: 320291
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(cncc1)CC(NC(=O)CCN1OCCCC1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cncc1)CCN1CCCCO1
• InChI: InChI=1S/C18H24N4O2/c23-18(8-11-22-10-4-5-13-24-22)20-17(14-21-12-9-19-15-21)16-6-2-1-3-7-16/h1-3,6-7,9,12,15,17H,4-5,8,10-11,13-14H2,(H,20,23)
• InChIKey: WTZDMVXLXMEGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.800029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.500147
• LogD (pH = 7.4): 0.9651739
• Log P: 1.0319285
• Molar Refractivity: 92.2075 cm^3
• Polarizability: 36.005497 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: 1.94
• LOG S: -3.25
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7