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

• ChemBase ID: 700390
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCC(O)C)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NCC(O)C
• InChI: InChI=1S/C18H20N4O4/c1-11(23)9-19-15-8-7-12(10-20-15)18-21-17(22-26-18)13-5-4-6-14(24-2)16(13)25-3/h4-8,10-11,23H,9H2,1-3H3,(H,19,20)
• InChIKey: JLMFHKFTLSUZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.279911
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.3579724
• LogD (pH = 7.4): 2.4742062
• Log P: 2.4759207
• Molar Refractivity: 119.1747 cm^3
• Polarizability: 37.434875 Å^3
• Polar Surface Area: 102.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.58
• LOG S: -4.15
• Polar Surface Area: 102.53 Å^2
• Rotatable Bonds: 5