(3S)-3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 119812
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)Cc1ccccc1
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N[C@H]1Cc1ccccc1
• InChI: InChI=1S/C16H14N2O2/c19-15-12-8-4-5-9-13(12)17-16(20)14(18-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,20)(H,18,19)/t14-/m0/s1
• InChIKey: IOYQGXYNQRRATP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107927
• PubChem CID: 1502067

CALCULATED PROPERTIES

• Acid pKa: 12.022797
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.861692
• LogD (pH = 7.4): 2.8616824
• Log P: 2.8616922
• Molar Refractivity: 77.4499 cm^3
• Polarizability: 28.74474 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds