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

• ChemBase ID: 222320
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C14H15N3O3/c1-2-7-15-12(18)8-11-14(20)16-10-6-4-3-5-9(10)13(19)17-11/h2-6,11H,1,7-8H2,(H,15,18)(H,16,20)(H,17,19)/t11-/m0/s1
• InChIKey: ZZNVILQMZJQKLN-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-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(prop-2-en-1-yl)acetamide

Database IDs

• PubChem SID: 164278230
• PubChem CID: 39377939

CALCULATED PROPERTIES

• Acid pKa: 12.017885
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.711537
• LogD (pH = 7.4): 0.7115272
• Log P: 0.7115372
• Molar Refractivity: 74.7479 cm^3
• Polarizability: 27.527882 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds