N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 439397
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: C1(C(=O)NCCN1CC=C(C)C)CC(=O)NCc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CNC(=O)CC1N(CCNC1=O)CC=C(C)C)OC
• InChI: InChI=1S/C20H29N3O4/c1-14(2)7-9-23-10-8-21-20(25)17(23)12-19(24)22-13-15-11-16(26-3)5-6-18(15)27-4/h5-7,11,17H,8-10,12-13H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: CQXTWRJOBPYGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(2,5-dimethoxyphenyl)methyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-(2,5-dimethoxybenzyl)-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.032220144
• LogD (pH = 7.4): 0.9734568
• Log P: 1.0274237
• Molar Refractivity: 104.728 cm^3
• Polarizability: 40.44084 Å^3
• Polar Surface Area: 79.9 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: 1.29
• LOG S: -3.04
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8