5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(thiolan-3-yl)pyridin-2-amine

• ChemBase ID: 498734
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NC2CCSC2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NC1CSCC1
• InChI: InChI=1S/C19H20N4O3S/c1-24-15-5-3-4-14(17(15)25-2)18-22-19(26-23-18)12-6-7-16(20-10-12)21-13-8-9-27-11-13/h3-7,10,13H,8-9,11H2,1-2H3,(H,20,21)
• InChIKey: IZTRNSYAORVPPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(thiolan-3-yl)pyridin-2-amine
• IUPAC Traditional name: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(thiolan-3-yl)pyridin-2-amine
• Synonyms: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-3-thienyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.709326
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.23463
• LogD (pH = 7.4): 3.3469813
• Log P: 3.3486302
• Molar Refractivity: 128.2053 cm^3
• Polarizability: 40.980717 Å^3
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -5.33
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 4