2-(morpholin-3-yl)-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase ID: 598914
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1(c(nnc1)CNC(=O)CC1NCCOC1)CCc1ccccc1
• Canonical SMILES: O=C(CC1COCCN1)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C17H23N5O2/c23-17(10-15-12-24-9-7-18-15)19-11-16-21-20-13-22(16)8-6-14-4-2-1-3-5-14/h1-5,13,15,18H,6-12H2,(H,19,23)
• InChIKey: VYKHWALVPCNPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-3-yl)-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(morpholin-3-yl)-N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}acetamide
• Synonyms: 2-(3-morpholinyl)-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.479523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5534048
• LogD (pH = 7.4): -0.8367227
• Log P: -0.26435408
• Molar Refractivity: 92.3159 cm^3
• Polarizability: 34.98276 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.65
• LOG S: -2.36
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7