N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1-ethyl-3-oxopiperazin-2-yl)acetamide

• ChemBase ID: 442840
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)CC1C(=O)NCCN1CC)c(c2)C
• Canonical SMILES: Cc1cc2oc(=O)cc(c2cc1NC(=O)CC1N(CC)CCNC1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-4-22-6-5-20-19(25)15(22)10-17(23)21-14-9-13-11(2)8-18(24)26-16(13)7-12(14)3/h7-9,15H,4-6,10H2,1-3H3,(H,20,25)(H,21,23)
• InChIKey: WXDQAJMZVIRXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1-ethyl-3-oxopiperazin-2-yl)acetamide
• IUPAC Traditional name: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-(1-ethyl-3-oxopiperazin-2-yl)acetamide
• Synonyms: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1-ethyl-3-oxopiperazin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.671116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.060006466
• LogD (pH = 7.4): 1.1805348
• Log P: 1.2543533
• Molar Refractivity: 99.1916 cm^3
• Polarizability: 37.263283 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -3.61
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4