3-propyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 122614
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: C1(=O)NC(C(=O)Nc2c1cccc2)CCC
• Canonical SMILES: CCCC1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C12H14N2O2/c1-2-5-10-12(16)13-9-7-4-3-6-8(9)11(15)14-10/h3-4,6-7,10H,2,5H2,1H3,(H,13,16)(H,14,15)
• InChIKey: YRZYWXFHHSFFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
• Synonyms: 3-propyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

Database IDs

• PubChem SID: 162216967
• PubChem CID: 17571596

CALCULATED PROPERTIES

• Acid pKa: 12.032586
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1724567
• LogD (pH = 7.4): 2.1724472
• Log P: 2.172457
• Molar Refractivity: 61.9559 cm^3
• Polarizability: 22.846851 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true