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

• ChemBase ID: 222451
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H17N3O4/c1-11(23)12-5-4-6-13(9-12)20-17(24)10-16-19(26)21-15-8-3-2-7-14(15)18(25)22-16/h2-9,16H,10H2,1H3,(H,20,24)(H,21,26)(H,22,25)/t16-/m0/s1
• InChIKey: JXYCJRHYDNVADO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278361
• PubChem CID: 39378104

CALCULATED PROPERTIES

• Acid pKa: 12.010853
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5555031
• LogD (pH = 7.4): 1.5554932
• Log P: 1.5555034
• Molar Refractivity: 97.5464 cm^3
• Polarizability: 35.559887 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds