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

• ChemBase ID: 222340
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: n1n(c(=O)c2c(n1)cccc2)CCCC(=O)N1C(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN1C(=O)CCCn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N5O3/c17-15(23)13-7-3-9-20(13)14(22)8-4-10-21-16(24)11-5-1-2-6-12(11)18-19-21/h1-2,5-6,13H,3-4,7-10H2,(H2,17,23)
• InChIKey: FOHNLVAPFOFXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278250
• PubChem CID: 42648998

CALCULATED PROPERTIES

• Acid pKa: 15.449902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94552124
• LogD (pH = 7.4): 0.94552153
• Log P: 0.94552153
• Molar Refractivity: 90.4255 cm^3
• Polarizability: 32.44899 Å^3
• Polar Surface Area: 108.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds