3-({5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propan-1-ol

• ChemBase ID: 502488
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C18H20N4O4/c1-24-14-6-3-5-13(16(14)25-2)17-21-18(26-22-17)12-7-8-15(20-11-12)19-9-4-10-23/h3,5-8,11,23H,4,9-10H2,1-2H3,(H,19,20)
• InChIKey: HEVOIPZYUUXRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propan-1-ol
• IUPAC Traditional name: 3-({5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propan-1-ol
• Synonyms: 3-({5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9330635
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.0146208
• LogD (pH = 7.4): 2.136668
• Log P: 2.1384816
• Molar Refractivity: 119.6213 cm^3
• Polarizability: 37.434925 Å^3
• Polar Surface Area: 102.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.64
• LOG S: -4.05
• Polar Surface Area: 102.53 Å^2
• Rotatable Bonds: 6