4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinoxalin-6-ylmethyl)benzamide

• ChemBase ID: 699496
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C(=O)(N(Cc1cc2nccnc2cc1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C22H25N3O2/c1-22(2,27)11-10-16-4-7-18(8-5-16)21(26)25(3)15-17-6-9-19-20(14-17)24-13-12-23-19/h4-9,12-14,27H,10-11,15H2,1-3H3
• InChIKey: AGXUMOSSQQMTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinoxalin-6-ylmethyl)benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(quinoxalin-6-ylmethyl)benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(6-quinoxalinylmethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.65
• LOG S: -3.26
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 106.1637 cm^3
• Polarizability: 41.92694 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.385124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9845107
• LogD (pH = 7.4): 2.9845748
• Log P: 2.9845757