3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(6-methoxypyridin-3-yl)urea

• ChemBase ID: 580626
• Molecular Formular: C13H17N5O4
• Molecular Mass: 307.30518
• Monoisotopic Mass: 307.12805405
• SMILES: n1c(noc1CCNC(=O)Nc1cnc(cc1)OC)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1ccc(nc1)OC
• InChI: InChI=1S/C13H17N5O4/c1-20-8-10-17-12(22-18-10)5-6-14-13(19)16-9-3-4-11(21-2)15-7-9/h3-4,7H,5-6,8H2,1-2H3,(H2,14,16,19)
• InChIKey: OIHLVWJMCDFGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(6-methoxypyridin-3-yl)urea
• IUPAC Traditional name: 3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(6-methoxypyridin-3-yl)urea
• Synonyms: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-N'-(6-methoxypyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.572315
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6506679
• LogD (pH = 7.4): 0.65080065
• Log P: 0.6508052
• Molar Refractivity: 79.4471 cm^3
• Polarizability: 29.038485 Å^3
• Polar Surface Area: 111.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.17
• LOG S: -2.9
• Polar Surface Area: 111.4 Å^2
• Rotatable Bonds: 7