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

• ChemBase ID: 337929
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCc2oc(cc2)C)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NCc1ccc(o1)C
• InChI: InChI=1S/C21H20N4O4/c1-13-7-9-15(28-13)12-23-18-10-8-14(11-22-18)21-24-20(25-29-21)16-5-4-6-17(26-2)19(16)27-3/h4-11H,12H2,1-3H3,(H,22,23)
• InChIKey: UAWPCHJLIXGDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.033266
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.58699
• LogD (pH = 7.4): 3.693777
• Log P: 3.6953332
• Molar Refractivity: 130.6168 cm^3
• Polarizability: 41.34923 Å^3
• Polar Surface Area: 95.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.16
• LOG S: -5.63
• Polar Surface Area: 95.44 Å^2
• Rotatable Bonds: 5