N-(carbamoylmethyl)-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 432994
• Molecular Formular: C13H18N4O4
• Molecular Mass: 294.30642
• Monoisotopic Mass: 294.13280508
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCC(=O)N
• InChI: InChI=1S/C13H18N4O4/c14-11(18)6-16-12(19)5-10-13(20)15-2-3-17(10)7-9-1-4-21-8-9/h1,4,8,10H,2-3,5-7H2,(H2,14,18)(H,15,20)(H,16,19)
• InChIKey: ZRKQLNSVCIHEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamoylmethyl)-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-(carbamoylmethyl)-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N~2~-{[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.410539
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8018336
• LogD (pH = 7.4): -2.2229662
• Log P: -2.2071936
• Molar Refractivity: 73.1036 cm^3
• Polarizability: 28.312275 Å^3
• Polar Surface Area: 117.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.34
• LOG S: -0.66
• Polar Surface Area: 117.67 Å^2
• Rotatable Bonds: 6