3-(1,2-oxazinan-2-yl)-N-[3-(2-phenylacetamido)phenyl]propanamide

• ChemBase ID: 468729
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(Nc1cc(NC(=O)CCN2OCCCC2)ccc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)Cc1ccccc1)CCN1CCCCO1
• InChI: InChI=1S/C21H25N3O3/c25-20(11-13-24-12-4-5-14-27-24)22-18-9-6-10-19(16-18)23-21(26)15-17-7-2-1-3-8-17/h1-3,6-10,16H,4-5,11-15H2,(H,22,25)(H,23,26)
• InChIKey: YKGCRCFTGJUVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazinan-2-yl)-N-[3-(2-phenylacetamido)phenyl]propanamide
• IUPAC Traditional name: 3-(1,2-oxazinan-2-yl)-N-[3-(2-phenylacetamido)phenyl]propanamide
• Synonyms: 3-(1,2-oxazinan-2-yl)-N-{3-[(phenylacetyl)amino]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.429831
• LogD (pH = 7.4): 2.4303727
• Log P: 2.43038
• Molar Refractivity: 107.1275 cm^3
• Polarizability: 40.376705 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: 2.69
• LOG S: -4.18
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7