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

• ChemBase ID: 222205
• Molecular Formular: C18H15N3O5
• Molecular Mass: 353.3288
• Monoisotopic Mass: 353.1011706
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H15N3O5/c22-16(19-10-5-6-14-15(7-10)26-9-25-14)8-13-18(24)20-12-4-2-1-3-11(12)17(23)21-13/h1-7,13H,8-9H2,(H,19,22)(H,20,24)(H,21,23)/t13-/m0/s1
• InChIKey: HVWABYGSKVPTDN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278115
• PubChem CID: 39377787

CALCULATED PROPERTIES

• Acid pKa: 12.01483
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6210891
• LogD (pH = 7.4): 1.6210792
• Log P: 1.6210892
• Molar Refractivity: 92.9105 cm^3
• Polarizability: 34.341003 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds