N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 313778
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: C(=O)(CCN1OCCCC1)N(Cc1ncc[nH]1)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)CCN1CCCCO1
• InChI: InChI=1S/C12H20N4O2/c1-15(10-11-13-5-6-14-11)12(17)4-8-16-7-2-3-9-18-16/h5-6H,2-4,7-10H2,1H3,(H,13,14)
• InChIKey: ZKUBWPFYSCZWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3875666
• LogD (pH = 7.4): -0.781125
• Log P: -0.75639296
• Molar Refractivity: 67.7753 cm^3
• Polarizability: 26.437128 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.16
• LOG S: -1.36
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5