1-[2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 222201
• Molecular Formular: C14H15N5O3
• Molecular Mass: 301.3006
• Monoisotopic Mass: 301.11748937
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N1C(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN1C(=O)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C14H15N5O3/c15-13(21)11-6-3-7-18(11)12(20)8-19-14(22)9-4-1-2-5-10(9)16-17-19/h1-2,4-5,11H,3,6-8H2,(H2,15,21)
• InChIKey: ZNMRXQYTOVPZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164278111
• PubChem CID: 42648973

CALCULATED PROPERTIES

• Acid pKa: 14.908952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41984758
• LogD (pH = 7.4): 0.41984758
• Log P: 0.41984758
• Molar Refractivity: 80.9711 cm^3
• Polarizability: 28.79653 Å^3
• Polar Surface Area: 108.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (3:1)
• Classification: Derivatives & analogs of Natural Compounds