N-(furan-3-ylmethyl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 505039
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cocc1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1cocc1
• InChI: InChI=1S/C24H25N3O4/c28-23(26-15-19-9-12-30-17-19)14-22-24(29)25-10-11-27(22)16-18-5-4-8-21(13-18)31-20-6-2-1-3-7-20/h1-9,12-13,17,22H,10-11,14-16H2,(H,25,29)(H,26,28)
• InChIKey: HAMORJIPBNSAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-3-ylmethyl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-(furan-3-ylmethyl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: N-(3-furylmethyl)-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.404558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6855067
• LogD (pH = 7.4): 2.3273354
• Log P: 2.346526
• Molar Refractivity: 116.0502 cm^3
• Polarizability: 45.0573 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.26
• LOG S: -4.19
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8