3-(1,2-oxazolidin-2-yl)-N-[3-(3-phenylpropanamido)phenyl]propanamide

• ChemBase ID: 372779
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(OCCC1)CCC(=O)Nc1cc(NC(=O)CCc2ccccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)CCN1CCCO1)CCc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-20(11-10-17-6-2-1-3-7-17)22-18-8-4-9-19(16-18)23-21(26)12-14-24-13-5-15-27-24/h1-4,6-9,16H,5,10-15H2,(H,22,25)(H,23,26)
• InChIKey: ZURIFFUVSKDNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazolidin-2-yl)-N-[3-(3-phenylpropanamido)phenyl]propanamide
• IUPAC Traditional name: 3-(1,2-oxazolidin-2-yl)-N-[3-(3-phenylpropanamido)phenyl]propanamide
• Synonyms: 3-isoxazolidin-2-yl-N-{3-[(3-phenylpropanoyl)amino]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.568785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3574393
• LogD (pH = 7.4): 2.357584
• Log P: 2.3575861
• Molar Refractivity: 107.0839 cm^3
• Polarizability: 40.377945 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• 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: 8