N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(quinoxalin-2-ylmethyl)acetamide

• ChemBase ID: 690323
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C(C1C(=O)NCCN1CC=C(C)C)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(Cc1cnc2c(n1)cccc2)C)C
• InChI: InChI=1S/C21H27N5O2/c1-15(2)8-10-26-11-9-22-21(28)19(26)12-20(27)25(3)14-16-13-23-17-6-4-5-7-18(17)24-16/h4-8,13,19H,9-12,14H2,1-3H3,(H,22,28)
• InChIKey: HMKFTRLZTWKZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(quinoxalin-2-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(quinoxalin-2-ylmethyl)acetamide
• Synonyms: N-methyl-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-(2-quinoxalinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.093495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.057451103
• LogD (pH = 7.4): 0.9233406
• Log P: 0.9737468
• Molar Refractivity: 107.5685 cm^3
• Polarizability: 42.968304 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -2.32
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6