2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyethyl)acetamide

• ChemBase ID: 222501
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C14H17N3O4/c1-21-7-6-15-12(18)8-11-14(20)16-10-5-3-2-4-9(10)13(19)17-11/h2-5,11H,6-8H2,1H3,(H,15,18)(H,16,20)(H,17,19)/t11-/m0/s1
• InChIKey: ALXAHMLAACPLNQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyethyl)acetamide

Database IDs

• PubChem SID: 164278411
• PubChem CID: 39378161

CALCULATED PROPERTIES

• Acid pKa: 12.01789
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.06668833
• LogD (pH = 7.4): -0.066698104
• Log P: -0.06668816
• Molar Refractivity: 76.6287 cm^3
• Polarizability: 28.509375 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds