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

• ChemBase ID: 410086
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCC(CO)(C)C)cc1
• Canonical SMILES: OCC(CNc1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC)(C)C
• InChI: InChI=1S/C20H24N4O4/c1-20(2,12-25)11-22-16-9-8-13(10-21-16)19-23-18(24-28-19)14-6-5-7-15(26-3)17(14)27-4/h5-10,25H,11-12H2,1-4H3,(H,21,22)
• InChIKey: SDFQZTZYSBYXDF-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)-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-({5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-2,2-dimethylpropan-1-ol
• Synonyms: 3-({5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)-2,2-dimethyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.087994
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.0322115
• LogD (pH = 7.4): 3.1529877
• Log P: 3.1547797
• Molar Refractivity: 128.3806 cm^3
• Polarizability: 41.111683 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: 2.44
• LOG S: -4.65
• Polar Surface Area: 102.53 Å^2
• Rotatable Bonds: 6