N-[(2,4-dimethoxyphenyl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 588552
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cc(cc1)OC)OC)Cc1cocc1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C20H25N3O5/c1-26-16-4-3-15(18(9-16)27-2)11-22-19(24)10-17-20(25)21-6-7-23(17)12-14-5-8-28-13-14/h3-5,8-9,13,17H,6-7,10-12H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: JFZRYXADELLOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-(2,4-dimethoxybenzyl)-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.353965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.040726807
• LogD (pH = 7.4): 0.51619804
• Log P: 0.5308963
• Molar Refractivity: 102.7358 cm^3
• Polarizability: 39.807865 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.0
• LOG S: -0.68
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6