N4-cyclohexyl-N2-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]morpholine-2,4-dicarboxamide

• ChemBase ID: 516885
• Molecular Formular: C18H30N6O3
• Molecular Mass: 378.4692
• Monoisotopic Mass: 378.23793885
• SMILES: C(=O)(N1CC(C(=O)NCCc2n(cnn2)CC)OCC1)NC1CCCCC1
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1OCCN(C1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C18H30N6O3/c1-2-23-13-20-22-16(23)8-9-19-17(25)15-12-24(10-11-27-15)18(26)21-14-6-4-3-5-7-14/h13-15H,2-12H2,1H3,(H,19,25)(H,21,26)
• InChIKey: VEWRKWSMFNSULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-cyclohexyl-N2-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]morpholine-2,4-dicarboxamide
• IUPAC Traditional name: N4-cyclohexyl-N2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]morpholine-2,4-dicarboxamide
• Synonyms: N~4~-cyclohexyl-N~2~-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,4-morpholinedicarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.643797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46930996
• LogD (pH = 7.4): -0.46914995
• Log P: -0.4691479
• Molar Refractivity: 101.9255 cm^3
• Polarizability: 38.51581 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -3.5
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6