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

• ChemBase ID: 227986
• Molecular Formular: C24H21N3O4
• Molecular Mass: 415.44124
• Monoisotopic Mass: 415.15320617
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H21N3O4/c28-22(14-21-24(30)26-20-12-5-4-11-19(20)23(29)27-21)25-15-16-7-6-10-18(13-16)31-17-8-2-1-3-9-17/h1-13,21H,14-15H2,(H,25,28)(H,26,30)(H,27,29)/t21-/m1/s1
• InChIKey: ZIKWGZYSCYPYSI-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283896
• PubChem CID: 71755105

CALCULATED PROPERTIES

• Acid pKa: 12.0177555
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2050474
• LogD (pH = 7.4): 3.2050376
• Log P: 3.2050476
• Molar Refractivity: 116.4386 cm^3
• Polarizability: 43.968464 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds