3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 225064
• Molecular Formular: C13H12N4O3
• Molecular Mass: 272.25938
• Monoisotopic Mass: 272.09094026
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCc1nc(no1)C
• Canonical SMILES: Cc1noc(n1)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C13H12N4O3/c1-8-14-11(20-16-8)6-7-17-12(18)9-4-2-3-5-10(9)15-13(17)19/h2-5H,6-7H2,1H3,(H,15,19)
• InChIKey: IOOIVVIHFFFLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-quinazoline-2,4-dione

Database IDs

• PubChem SID: 164280974
• PubChem CID: 6625081

CALCULATED PROPERTIES

• Acid pKa: 11.427372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1043136
• LogD (pH = 7.4): 2.1042747
• Log P: 2.104314
• Molar Refractivity: 72.5523 cm^3
• Polarizability: 25.731281 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds