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

• ChemBase ID: 463078
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NC(COC)C)cc1
• Canonical SMILES: COCC(Nc1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC)C
• InChI: InChI=1S/C19H22N4O4/c1-12(11-24-2)21-16-9-8-13(10-20-16)19-22-18(23-27-19)14-6-5-7-15(25-3)17(14)26-4/h5-10,12H,11H2,1-4H3,(H,20,21)
• InChIKey: DYWBWNMYZQIBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.981176
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9374375
• LogD (pH = 7.4): 3.0471945
• Log P: 3.0487998
• Molar Refractivity: 123.9259 cm^3
• Polarizability: 39.34449 Å^3
• Polar Surface Area: 91.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.21
• LOG S: -4.47
• Polar Surface Area: 91.53 Å^2
• Rotatable Bonds: 5