N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide

• ChemBase ID: 228161
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N5O3/c26-18(21-10-9-17-22-14-7-3-4-8-15(14)23-17)11-16-20(28)24-13-6-2-1-5-12(13)19(27)25-16/h1-8,16H,9-11H2,(H,21,26)(H,22,23)(H,24,28)(H,25,27)/t16-/m1/s1
• InChIKey: SDISCUDVKSQVSK-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284071
• PubChem CID: 71755277

CALCULATED PROPERTIES

• Acid pKa: 11.598038
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.0744897
• LogD (pH = 7.4): 1.2973421
• Log P: 1.3011979
• Molar Refractivity: 103.1347 cm^3
• Polarizability: 39.801117 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds