N-[2-(1H-indol-3-yl)ethyl]-2-(2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide

• ChemBase ID: 225532
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: N1(c2c(OC(=O)C1)cccc2)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CN1CC(=O)Oc2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O3/c24-19(12-23-13-20(25)26-18-8-4-3-7-17(18)23)21-10-9-14-11-22-16-6-2-1-5-15(14)16/h1-8,11,22H,9-10,12-13H2,(H,21,24)
• InChIKey: WSXDFUBZHJZWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-(2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

Database IDs

• PubChem SID: 164281442
• PubChem CID: 18837642

CALCULATED PROPERTIES

• Acid pKa: 15.311167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3964927
• LogD (pH = 7.4): 2.3964927
• Log P: 2.3964927
• Molar Refractivity: 98.3175 cm^3
• Polarizability: 38.53362 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds