2-(4-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl)acetamide

• ChemBase ID: 220410
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: N1(C(=O)CN(C(=O)c2c1cccc2)C)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)CN(C(=O)c2c1cccc2)C
• InChI: InChI=1S/C12H13N3O3/c1-14-7-11(17)15(6-10(13)16)9-5-3-2-4-8(9)12(14)18/h2-5H,6-7H2,1H3,(H2,13,16)
• InChIKey: KQWJEKDRTBWTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl)acetamide
• IUPAC Traditional name: 2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide

Database IDs

• PubChem SID: 164276320
• PubChem CID: 17572222

CALCULATED PROPERTIES

• Acid pKa: 15.431726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2546157
• LogD (pH = 7.4): -1.2546155
• Log P: -1.2546157
• Molar Refractivity: 64.2564 cm^3
• Polarizability: 24.115303 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds