4-{1-butyl-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase ID: 408153
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CCCC)CN1C(=O)OCC1
• Canonical SMILES: CCCCn1nc(nc1CN1CCOC1=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H21N5O3/c1-2-3-8-22-14(11-21-9-10-25-17(21)24)19-16(20-22)13-6-4-12(5-7-13)15(18)23/h4-7H,2-3,8-11H2,1H3,(H2,18,23)
• InChIKey: KCOODLUCLMTCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-butyl-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC Traditional name: 4-{1-butyl-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,2,4-triazol-3-yl}benzamide
• Synonyms: 4-{1-butyl-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.907837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9146178
• LogD (pH = 7.4): 1.9146233
• Log P: 1.9146234
• Molar Refractivity: 114.2941 cm^3
• Polarizability: 35.22021 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.48
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 7