3-(1,2-oxazinan-2-yl)-N-[4-(pyridin-2-yl)butyl]propanamide

• ChemBase ID: 715527
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(OCCCC1)CCC(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCCCc1ccccn1
• InChI: InChI=1S/C16H25N3O2/c20-16(9-13-19-12-5-6-14-21-19)18-11-4-2-8-15-7-1-3-10-17-15/h1,3,7,10H,2,4-6,8-9,11-14H2,(H,18,20)
• InChIKey: LOPRSWOUTSXRFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazinan-2-yl)-N-[4-(pyridin-2-yl)butyl]propanamide
• IUPAC Traditional name: 3-(1,2-oxazinan-2-yl)-N-[4-(pyridin-2-yl)butyl]propanamide
• Synonyms: 3-(1,2-oxazinan-2-yl)-N-(4-pyridin-2-ylbutyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.767128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56588227
• LogD (pH = 7.4): 0.8927499
• Log P: 0.8992766
• Molar Refractivity: 81.9731 cm^3
• Polarizability: 32.30829 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -1.46
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8