N-butyl-2,3-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 494137
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N(CC#Cc1ccccc1)CCCC)cc2
• Canonical SMILES: CCCCN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)CC#Cc1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-2-3-13-25(14-7-10-16-8-5-4-6-9-16)22(28)17-11-12-18-19(15-17)24-21(27)20(26)23-18/h4-6,8-9,11-12,15H,2-3,13-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: GNDXDILSOFOJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2,3-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: N-butyl-2,3-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,4-dihydroquinoxaline-6-carboxamide
• Synonyms: N-butyl-2,3-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.02877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4518027
• LogD (pH = 7.4): 3.450846
• Log P: 3.451815
• Molar Refractivity: 107.9251 cm^3
• Polarizability: 39.888783 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.48
• LOG S: -3.2
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 7