4-{4-[1-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]benzoyl}morpholine

• ChemBase ID: 366907
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(nc(nn1CCCC)CCOC)c1ccc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: CCCCn1nc(nc1c1ccc(cc1)C(=O)N1CCOCC1)CCOC
• InChI: InChI=1S/C20H28N4O3/c1-3-4-10-24-19(21-18(22-24)9-13-26-2)16-5-7-17(8-6-16)20(25)23-11-14-27-15-12-23/h5-8H,3-4,9-15H2,1-2H3
• InChIKey: PMCURZPLORMLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]benzoyl}morpholine
• IUPAC Traditional name: 4-{4-[2-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]benzoyl}morpholine
• Synonyms: 4-{4-[1-butyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]benzoyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4171512
• LogD (pH = 7.4): 2.417196
• Log P: 2.4171965
• Molar Refractivity: 126.8342 cm^3
• Polarizability: 40.11317 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.54
• LOG S: -3.23
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 8