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

• ChemBase ID: 336735
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCCSC)cc1
• Canonical SMILES: CSCCNc1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C18H20N4O3S/c1-23-14-6-4-5-13(16(14)24-2)17-21-18(25-22-17)12-7-8-15(20-11-12)19-9-10-26-3/h4-8,11H,9-10H2,1-3H3,(H,19,20)
• InChIKey: RHBGWORIQDLBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.67578
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3810384
• LogD (pH = 7.4): 3.5013356
• Log P: 3.5031192
• Molar Refractivity: 125.5895 cm^3
• Polarizability: 39.865566 Å^3
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.66
• LOG S: -5.16
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 5