N4-(4-cyano-2-ethylphenyl)morpholine-2,4-dicarboxamide

• ChemBase ID: 666949
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: C(=O)(N1CC(C(=O)N)OCC1)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)N1CCOC(C1)C(=O)N
• InChI: InChI=1S/C15H18N4O3/c1-2-11-7-10(8-16)3-4-12(11)18-15(21)19-5-6-22-13(9-19)14(17)20/h3-4,7,13H,2,5-6,9H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: XJNUITLFVYCDJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(4-cyano-2-ethylphenyl)morpholine-2,4-dicarboxamide
• IUPAC Traditional name: N4-(4-cyano-2-ethylphenyl)morpholine-2,4-dicarboxamide
• Synonyms: N~4~-(4-cyano-2-ethylphenyl)morpholine-2,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.191328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80334556
• LogD (pH = 7.4): 0.8033449
• Log P: 0.80334556
• Molar Refractivity: 81.4815 cm^3
• Polarizability: 30.372387 Å^3
• Polar Surface Area: 108.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -3.02
• Polar Surface Area: 108.45 Å^2
• Rotatable Bonds: 3