N-(4-fluoro-2-methylphenyl)-2-[3-(1,2-oxazinan-2-yl)propanamido]propanamide

• ChemBase ID: 502255
• Molecular Formular: C17H24FN3O3
• Molecular Mass: 337.3891632
• Monoisotopic Mass: 337.18016986
• SMILES: C(=O)(Nc1c(cc(cc1)F)C)C(NC(=O)CCN1OCCCC1)C
• Canonical SMILES: O=C(NC(C(=O)Nc1ccc(cc1C)F)C)CCN1CCCCO1
• InChI: InChI=1S/C17H24FN3O3/c1-12-11-14(18)5-6-15(12)20-17(23)13(2)19-16(22)7-9-21-8-3-4-10-24-21/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: DLEYFKRVXAPQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-2-[3-(1,2-oxazinan-2-yl)propanamido]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-2-[3-(1,2-oxazinan-2-yl)propanamido]propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-2-{[3-(1,2-oxazinan-2-yl)propanoyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.127216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4772804
• LogD (pH = 7.4): 1.4779187
• Log P: 1.4779342
• Molar Refractivity: 90.0976 cm^3
• Polarizability: 34.118782 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.02
• LOG S: -3.38
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6