2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-3-ylmethyl)acetamide

• ChemBase ID: 355067
• Molecular Formular: C19H22FN3O4
• Molecular Mass: 375.3940832
• Monoisotopic Mass: 375.15943442
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cocc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1cocc1
• InChI: InChI=1S/C19H22FN3O4/c1-26-15-3-2-14(16(20)8-15)11-23-6-5-21-19(25)17(23)9-18(24)22-10-13-4-7-27-12-13/h2-4,7-8,12,17H,5-6,9-11H2,1H3,(H,21,25)(H,22,24)
• InChIKey: LWNZXOWXNKOHCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-3-ylmethyl)acetamide
• Synonyms: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-furylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.849429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.61806893
• LogD (pH = 7.4): 0.8278057
• Log P: 0.8312695
• Molar Refractivity: 96.489 cm^3
• Polarizability: 36.9918 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.28
• LOG S: -3.49
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7