N-[3-(2-ethoxyethoxy)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 537859
• Molecular Formular: C17H25N3O5
• Molecular Mass: 351.3975
• Monoisotopic Mass: 351.17942092
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1cc(OCCOCC)ccc1
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1cccc(c1)OCCOCC
• InChI: InChI=1S/C17H25N3O5/c1-2-24-10-11-25-14-5-3-4-13(12-14)19-17(23)20-8-7-18-16(22)15(20)6-9-21/h3-5,12,15,21H,2,6-11H2,1H3,(H,18,22)(H,19,23)
• InChIKey: ZJNVAFJIFOAWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethoxyethoxy)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-[3-(2-ethoxyethoxy)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• Synonyms: N-[3-(2-ethoxyethoxy)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.844965
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.21807022
• LogD (pH = 7.4): -0.21807167
• Log P: -0.21807021
• Molar Refractivity: 93.3839 cm^3
• Polarizability: 35.46071 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.99
• LOG S: -2.23
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 8