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

• ChemBase ID: 222085
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NC1CC1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)NC1CC1
• InChI: InChI=1S/C14H15N3O3/c18-12(15-8-5-6-8)7-11-14(20)16-10-4-2-1-3-9(10)13(19)17-11/h1-4,8,11H,5-7H2,(H,15,18)(H,16,20)(H,17,19)/t11-/m0/s1
• InChIKey: SNIJPDVVUKVICF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277995
• PubChem CID: 39377635

CALCULATED PROPERTIES

• Acid pKa: 12.017846
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4458517
• LogD (pH = 7.4): 0.44584194
• Log P: 0.4458519
• Molar Refractivity: 72.7964 cm^3
• Polarizability: 27.06117 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds