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

• ChemBase ID: 683740
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C17H18N4O4/c1-23-13-5-3-4-12(15(13)24-2)16-20-17(25-21-16)11-6-7-14(19-10-11)18-8-9-22/h3-7,10,22H,8-9H2,1-2H3,(H,18,19)
• InChIKey: CVYZQMJIVCKXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.063701
• Log P: 2.065426
• Molar Refractivity: 114.7559 cm^3
• Polarizability: 35.59765 Å^3
• Polar Surface Area: 102.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.585407
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9468247

供应商提供(Chembridge)

• Log P: 1.27
• LOG S: -3.67
• Polar Surface Area: 102.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 2