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

• ChemBase ID: 357374
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)CCN2OCCCC2)cccc1
• Canonical SMILES: O=C(NCc1ccccc1n1ccnc1C)CCN1CCCCO1
• InChI: InChI=1S/C18H24N4O2/c1-15-19-9-12-22(15)17-7-3-2-6-16(17)14-20-18(23)8-11-21-10-4-5-13-24-21/h2-3,6-7,9,12H,4-5,8,10-11,13-14H2,1H3,(H,20,23)
• InChIKey: BJUQRLQYUCKSAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.657237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -9.539915E-4
• LogD (pH = 7.4): 0.81785667
• Log P: 0.9514638
• Molar Refractivity: 102.9859 cm^3
• Polarizability: 36.604813 Å^3
• Polar Surface Area: 59.39 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: 2.1
• LOG S: -3.39
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6