N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 638477
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(C(=O)CCC1)CCC(=O)NCC(c1cc(Oc2ccccc2)ccc1)O
• Canonical SMILES: O=C(CCN1CCCC1=O)NCC(c1cccc(c1)Oc1ccccc1)O
• InChI: InChI=1S/C21H24N2O4/c24-19(15-22-20(25)11-13-23-12-5-10-21(23)26)16-6-4-9-18(14-16)27-17-7-2-1-3-8-17/h1-4,6-9,14,19,24H,5,10-13,15H2,(H,22,25)
• InChIKey: BPIHFBMJHKGNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.996334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3702216
• LogD (pH = 7.4): 1.3702215
• Log P: 1.3702216
• Molar Refractivity: 101.4734 cm^3
• Polarizability: 39.535934 Å^3
• Polar Surface Area: 78.87 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: 1.88
• LOG S: -3.49
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8