2-(propan-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 616211
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n12c(nnc1CCCNC(=O)c1cc3nc(oc3cc1)C(C)C)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H21N5O2/c1-13(2)20-22-15-12-14(8-9-16(15)27-20)19(26)21-10-5-7-18-24-23-17-6-3-4-11-25(17)18/h3-4,6,8-9,11-13H,5,7,10H2,1-2H3,(H,21,26)
• InChIKey: XANXZHLLGJAPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-isopropyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.502589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9097122
• LogD (pH = 7.4): 1.9099313
• Log P: 1.909934
• Molar Refractivity: 103.8289 cm^3
• Polarizability: 39.300625 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -5.17
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 6