4-tert-butyl-N-{3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}benzamide

• ChemBase ID: 544207
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(nnn(c1)CCCNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)NCCCn1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N5O3/c1-21(2,3)17-7-5-16(6-8-17)19(27)22-9-4-10-26-15-18(23-24-26)20(28)25-11-13-29-14-12-25/h5-8,15H,4,9-14H2,1-3H3,(H,22,27)
• InChIKey: CELATMOZVWIGCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-{3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}benzamide
• IUPAC Traditional name: 4-tert-butyl-N-{3-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}benzamide
• Synonyms: 4-tert-butyl-N-{3-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.163193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9666252
• LogD (pH = 7.4): 1.9666256
• Log P: 1.9666256
• Molar Refractivity: 122.4881 cm^3
• Polarizability: 41.705658 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.66
• LOG S: -4.97
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7