N-{2-[(4-fluorophenyl)formamido]ethyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 835403
• Molecular Formular: C16H22FN3O3
• Molecular Mass: 323.3625832
• Monoisotopic Mass: 323.1645198
• SMILES: C(=O)(c1ccc(cc1)F)NCCNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H22FN3O3/c17-14-5-3-13(4-6-14)16(22)19-9-8-18-15(21)7-11-20-10-1-2-12-23-20/h3-6H,1-2,7-12H2,(H,18,21)(H,19,22)
• InChIKey: QPKDHSUXKONSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35871914
• LogD (pH = 7.4): 0.35949075
• Log P: 0.35950062
• Molar Refractivity: 84.2647 cm^3
• Polarizability: 32.164516 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.15
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7